REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bhu_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.603 174.600 0.005 0.000 1.055 171 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 171 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 172 V N 3.402 123.326 119.914 0.017 0.000 2.594 172 V HA -0.128 4.032 4.120 0.066 0.000 0.253 172 V C 1.860 177.977 176.094 0.038 0.000 1.069 172 V CA 2.241 64.562 62.300 0.036 0.000 1.082 172 V CB -0.341 31.505 31.823 0.038 0.000 0.680 172 V HN 0.772 nan 8.190 nan 0.000 0.469 173 N N 0.587 119.301 118.700 0.024 0.000 2.289 173 N HA -0.140 4.640 4.740 0.066 0.000 0.184 173 N C 1.490 177.014 175.510 0.023 0.000 1.016 173 N CA 1.415 54.478 53.050 0.022 0.000 0.872 173 N CB -0.213 38.284 38.487 0.016 0.000 0.973 173 N HN 0.674 nan 8.380 nan 0.000 0.433 174 E N 0.436 120.644 120.200 0.013 0.000 2.444 174 E HA 0.064 4.453 4.350 0.066 0.000 0.191 174 E C -0.097 176.516 176.600 0.023 0.000 1.041 174 E CA -0.178 56.219 56.400 -0.005 0.000 0.883 174 E CB 0.345 30.012 29.700 -0.056 0.000 1.024 174 E HN 0.117 nan 8.360 nan 0.000 0.470 175 V N -0.945 119.015 119.914 0.077 0.000 5.678 175 V HA -0.249 3.911 4.120 0.066 0.000 0.205 175 V C -1.588 174.620 176.094 0.191 0.000 0.703 175 V CA 0.289 62.687 62.300 0.163 0.000 0.545 175 V CB -1.373 30.588 31.823 0.230 0.000 0.202 175 V HN 0.183 nan 8.190 nan 0.000 0.481 176 P HA -0.148 nan 4.420 nan 0.000 0.216 176 P C 1.133 178.532 177.300 0.165 0.000 1.154 176 P CA 2.168 65.349 63.100 0.135 0.000 0.865 176 P CB 0.135 31.852 31.700 0.029 0.000 0.789 177 D N -2.551 117.825 120.400 -0.040 0.000 2.371 177 D HA -0.068 4.612 4.640 0.066 0.000 0.221 177 D C 0.985 176.945 176.300 -0.567 0.000 0.986 177 D CA 0.888 54.684 54.000 -0.341 0.000 0.899 177 D CB -0.273 40.202 40.800 -0.542 0.000 0.902 177 D HN 0.330 nan 8.370 nan 0.000 0.530 178 Y N -1.734 118.609 120.300 0.071 0.000 2.476 178 Y HA 0.053 4.643 4.550 0.067 0.000 0.261 178 Y C 2.009 177.930 175.900 0.035 0.000 1.077 178 Y CA -0.397 57.722 58.100 0.032 0.000 1.240 178 Y CB -0.270 38.209 38.460 0.031 0.000 1.317 178 Y HN 0.138 nan 8.280 nan 0.000 0.540 179 H N 0.603 119.759 119.070 0.143 0.000 2.387 179 H HA -0.166 4.429 4.556 0.066 0.000 0.299 179 H C 1.541 176.949 175.328 0.132 0.000 1.099 179 H CA 1.960 58.079 56.048 0.119 0.000 1.315 179 H CB -0.100 29.708 29.762 0.078 0.000 1.380 179 H HN 0.504 nan 8.280 nan 0.000 0.513 180 E N 0.726 120.606 120.200 -0.534 0.000 2.047 180 E HA -0.146 4.244 4.350 0.066 0.000 0.191 180 E C 1.679 178.282 176.600 0.005 0.000 0.987 180 E CA 0.953 57.196 56.400 -0.263 0.000 0.799 180 E CB 0.161 29.670 29.700 -0.318 0.000 0.752 180 E HN 0.412 nan 8.360 nan 0.000 0.449 181 D N 0.606 121.017 120.400 0.018 0.000 2.133 181 D HA -0.192 4.488 4.640 0.066 0.000 0.195 181 D C 2.010 178.397 176.300 0.145 0.000 0.997 181 D CA 1.069 55.123 54.000 0.090 0.000 0.840 181 D CB -0.246 40.622 40.800 0.112 0.000 0.947 181 D HN 0.300 nan 8.370 nan 0.000 0.452 182 I N -0.057 120.607 120.570 0.156 0.000 2.202 182 I HA -0.272 3.938 4.170 0.066 0.000 0.242 182 I C 2.383 178.605 176.117 0.176 0.000 1.091 182 I CA 1.063 62.467 61.300 0.174 0.000 1.368 182 I CB -0.242 37.843 38.000 0.142 0.000 1.058 182 I HN 0.069 nan 8.210 nan 0.000 0.410 183 H N 0.729 119.854 119.070 0.092 0.000 2.321 183 H HA -0.168 4.428 4.556 0.066 0.000 0.300 183 H C 2.247 177.672 175.328 0.162 0.000 1.087 183 H CA 2.427 58.544 56.048 0.115 0.000 1.319 183 H CB -0.236 29.616 29.762 0.150 0.000 1.379 183 H HN 0.098 nan 8.280 nan 0.000 0.501 184 T N -0.045 114.592 114.554 0.139 0.000 2.665 184 T HA -0.253 4.137 4.350 0.066 0.000 0.268 184 T C 1.583 176.338 174.700 0.092 0.000 1.035 184 T CA 1.698 63.852 62.100 0.089 0.000 1.151 184 T CB -0.750 68.194 68.868 0.127 0.000 0.862 184 T HN 0.430 nan 8.240 nan 0.000 0.438 185 Y N 1.685 121.991 120.300 0.010 0.000 2.181 185 Y HA -0.062 4.527 4.550 0.065 0.000 0.288 185 Y C 2.028 177.929 175.900 0.001 0.000 1.146 185 Y CA 0.996 59.101 58.100 0.008 0.000 1.164 185 Y CB -0.604 37.862 38.460 0.010 0.000 0.982 185 Y HN 0.160 nan 8.280 nan 0.000 0.515 186 L N -0.469 120.677 121.223 -0.128 0.000 2.141 186 L HA -0.206 4.174 4.340 0.066 0.000 0.209 186 L C 2.582 179.469 176.870 0.027 0.000 1.094 186 L CA 1.027 55.751 54.840 -0.193 0.000 0.763 186 L CB -0.510 41.330 42.059 -0.366 0.000 0.908 186 L HN 0.106 nan 8.230 nan 0.000 0.437 187 R N 0.152 120.678 120.500 0.042 0.000 2.115 187 R HA -0.171 4.209 4.340 0.066 0.000 0.230 187 R C 2.028 178.327 176.300 -0.001 0.000 1.111 187 R CA 1.170 57.297 56.100 0.045 0.000 0.976 187 R CB -0.334 29.923 30.300 -0.071 0.000 0.870 187 R HN 0.516 nan 8.270 nan 0.000 0.445 188 E N 0.092 120.261 120.200 -0.051 0.000 2.047 188 E HA -0.134 4.256 4.350 0.066 0.000 0.191 188 E C 1.686 178.223 176.600 -0.106 0.000 0.987 188 E CA 0.847 57.211 56.400 -0.061 0.000 0.799 188 E CB 0.145 29.820 29.700 -0.042 0.000 0.752 188 E HN 0.018 nan 8.360 nan 0.000 0.449 189 M N 1.239 120.701 119.600 -0.230 0.000 2.229 189 M HA -0.118 4.402 4.480 0.066 0.000 0.264 189 M C 2.086 178.339 176.300 -0.079 0.000 1.063 189 M CA 1.522 56.688 55.300 -0.225 0.000 1.114 189 M CB -0.949 31.398 32.600 -0.422 0.000 1.387 189 M HN 0.276 nan 8.290 nan 0.000 0.420 190 E N -0.239 119.957 120.200 -0.006 0.000 2.150 190 E HA -0.107 4.283 4.350 0.066 0.000 0.193 190 E C 1.827 178.448 176.600 0.036 0.000 0.985 190 E CA 1.321 57.758 56.400 0.062 0.000 0.814 190 E CB -0.586 29.212 29.700 0.165 0.000 0.752 190 E HN 0.251 nan 8.360 nan 0.000 0.466 191 V N 1.486 121.410 119.914 0.018 0.000 2.427 191 V HA -0.208 3.952 4.120 0.066 0.000 0.248 191 V C 2.244 178.343 176.094 0.007 0.000 1.051 191 V CA 2.085 64.393 62.300 0.014 0.000 1.048 191 V CB -0.426 31.404 31.823 0.012 0.000 0.666 191 V HN 0.248 nan 8.190 nan 0.000 0.456 192 K N -0.859 119.538 120.400 -0.005 0.000 2.155 192 K HA -0.081 4.279 4.320 0.066 0.000 0.203 192 K C 1.777 178.377 176.600 -0.000 0.000 1.052 192 K CA 1.444 57.727 56.287 -0.006 0.000 0.948 192 K CB -0.245 32.245 32.500 -0.017 0.000 0.728 192 K HN 0.409 nan 8.250 nan 0.000 0.448 193 C N 1.530 120.832 119.300 0.004 0.000 2.625 193 C HA 0.159 4.658 4.460 0.066 0.000 0.285 193 C C 0.748 175.758 174.990 0.034 0.000 1.279 193 C CA -0.738 58.291 59.018 0.018 0.000 1.698 193 C CB -1.026 26.725 27.740 0.019 0.000 1.821 193 C HN 0.244 nan 8.230 nan 0.000 0.600 194 K N 2.313 122.732 120.400 0.032 0.000 2.322 194 K HA 0.227 4.587 4.320 0.066 0.000 0.283 194 K C -2.320 174.305 176.600 0.042 0.000 1.042 194 K CA -0.905 55.408 56.287 0.043 0.000 0.958 194 K CB 0.619 33.140 32.500 0.036 0.000 0.984 194 K HN 0.100 nan 8.250 nan 0.000 0.473 195 P HA 0.004 nan 4.420 nan 0.000 0.272 195 P C -1.370 175.985 177.300 0.092 0.000 1.230 195 P CA -0.328 62.815 63.100 0.071 0.000 0.788 195 P CB 0.393 32.169 31.700 0.127 0.000 0.949 196 K N 0.903 121.367 120.400 0.106 0.000 2.379 196 K HA 0.135 4.495 4.320 0.066 0.000 0.284 196 K C 0.529 177.231 176.600 0.169 0.000 1.044 196 K CA -0.400 55.955 56.287 0.112 0.000 0.974 196 K CB 0.229 32.781 32.500 0.086 0.000 0.962 196 K HN 0.045 nan 8.250 nan 0.000 0.474 197 V N 3.480 123.434 119.914 0.066 0.000 2.332 197 V HA -0.163 3.997 4.120 0.066 0.000 0.248 197 V C 1.678 177.751 176.094 -0.035 0.000 1.055 197 V CA 2.109 64.412 62.300 0.005 0.000 1.038 197 V CB -0.583 31.211 31.823 -0.050 0.000 0.651 197 V HN 1.058 nan 8.190 nan 0.000 0.450 198 G N -1.430 107.364 108.800 -0.010 0.000 3.814 198 G HA2 0.138 4.138 3.960 0.066 0.000 0.293 198 G HA3 0.138 4.138 3.960 0.066 0.000 0.293 198 G C 0.734 175.626 174.900 -0.013 0.000 1.243 198 G CA 0.162 45.233 45.100 -0.048 0.000 1.053 198 G HN 0.649 nan 8.290 nan 0.000 0.562 199 Y N -1.297 118.993 120.300 -0.016 0.000 2.395 199 Y HA 0.187 4.776 4.550 0.066 0.000 0.293 199 Y C 2.173 178.070 175.900 -0.005 0.000 1.123 199 Y CA 0.727 58.820 58.100 -0.011 0.000 1.227 199 Y CB -0.137 38.320 38.460 -0.006 0.000 1.012 199 Y HN 0.190 nan 8.280 nan 0.000 0.552 200 M N 1.407 120.753 119.600 -0.422 0.000 2.229 200 M HA -0.057 4.462 4.480 0.066 0.000 0.264 200 M C 2.262 178.513 176.300 -0.082 0.000 1.063 200 M CA 1.563 56.702 55.300 -0.268 0.000 1.114 200 M CB -0.457 31.916 32.600 -0.378 0.000 1.387 200 M HN 0.309 nan 8.290 nan 0.000 0.420 201 K N -0.331 120.020 120.400 -0.083 0.000 2.113 201 K HA -0.187 4.173 4.320 0.066 0.000 0.208 201 K C 1.319 177.917 176.600 -0.002 0.000 1.047 201 K CA 1.179 57.443 56.287 -0.039 0.000 0.928 201 K CB 0.057 32.532 32.500 -0.043 0.000 0.716 201 K HN 0.201 nan 8.250 nan 0.000 0.446 202 K N 0.568 120.984 120.400 0.027 0.000 2.444 202 K HA 0.038 4.397 4.320 0.066 0.000 0.193 202 K C 0.198 176.832 176.600 0.058 0.000 1.024 202 K CA 0.333 56.645 56.287 0.043 0.000 1.077 202 K CB 0.481 33.014 32.500 0.055 0.000 0.833 202 K HN 0.212 nan 8.250 nan 0.000 0.517 203 Q N 1.582 121.428 119.800 0.076 0.000 2.349 203 Q HA 0.112 4.492 4.340 0.066 0.000 0.254 203 Q C -1.641 174.387 176.000 0.047 0.000 0.980 203 Q CA -1.552 54.301 55.803 0.083 0.000 0.924 203 Q CB 1.315 30.135 28.738 0.137 0.000 1.209 203 Q HN 0.004 nan 8.270 nan 0.000 0.445 204 P HA -0.101 nan 4.420 nan 0.000 0.219 204 P C 0.408 177.722 177.300 0.024 0.000 1.150 204 P CA 1.073 64.187 63.100 0.024 0.000 0.814 204 P CB 0.612 32.324 31.700 0.019 0.000 0.787 205 D N -0.748 119.672 120.400 0.033 0.000 2.469 205 D HA 0.149 4.828 4.640 0.066 0.000 0.213 205 D C 0.688 177.010 176.300 0.036 0.000 1.135 205 D CA -0.178 53.840 54.000 0.031 0.000 0.834 205 D CB 0.310 41.129 40.800 0.031 0.000 1.009 205 D HN 0.220 nan 8.370 nan 0.000 0.507 206 I N -1.710 118.888 120.570 0.047 0.000 2.892 206 I HA 0.677 4.887 4.170 0.066 0.000 0.306 206 I C -0.528 175.613 176.117 0.039 0.000 1.078 206 I CA -0.757 60.575 61.300 0.053 0.000 1.032 206 I CB 2.286 40.336 38.000 0.083 0.000 1.229 206 I HN -0.182 nan 8.210 nan 0.000 0.435 207 T N -0.730 113.842 114.554 0.030 0.000 2.887 207 T HA 0.386 4.776 4.350 0.066 0.000 0.292 207 T C 0.528 175.230 174.700 0.005 0.000 1.087 207 T CA -0.836 61.268 62.100 0.005 0.000 1.009 207 T CB 1.458 70.326 68.868 0.001 0.000 1.203 207 T HN 0.632 nan 8.240 nan 0.000 0.518 208 N N 0.868 119.554 118.700 -0.023 0.000 2.137 208 N HA -0.152 4.627 4.740 0.066 0.000 0.190 208 N C 2.016 177.542 175.510 0.026 0.000 1.017 208 N CA 1.706 54.747 53.050 -0.014 0.000 0.859 208 N CB -0.598 37.869 38.487 -0.033 0.000 1.002 208 N HN 0.695 nan 8.380 nan 0.000 0.428 209 S N 0.548 116.260 115.700 0.020 0.000 2.368 209 S HA -0.011 4.499 4.470 0.066 0.000 0.224 209 S C 1.970 176.600 174.600 0.049 0.000 1.029 209 S CA 0.725 58.944 58.200 0.032 0.000 0.988 209 S CB -0.032 63.175 63.200 0.010 0.000 0.838 209 S HN 0.204 nan 8.310 nan 0.000 0.462 210 M N 0.676 120.302 119.600 0.043 0.000 2.175 210 M HA -0.025 4.494 4.480 0.066 0.000 0.264 210 M C 2.559 178.902 176.300 0.072 0.000 1.063 210 M CA 1.388 56.717 55.300 0.050 0.000 1.119 210 M CB -0.393 32.232 32.600 0.042 0.000 1.377 210 M HN 0.329 nan 8.290 nan 0.000 0.415 211 R N 0.704 121.254 120.500 0.082 0.000 2.096 211 R HA -0.125 4.255 4.340 0.066 0.000 0.235 211 R C 2.128 178.495 176.300 0.113 0.000 1.127 211 R CA 1.584 57.749 56.100 0.107 0.000 0.968 211 R CB -0.200 30.169 30.300 0.115 0.000 0.861 211 R HN 0.363 nan 8.270 nan 0.000 0.440 212 A N 1.040 123.925 122.820 0.109 0.000 1.898 212 A HA -0.117 4.243 4.320 0.066 0.000 0.216 212 A C 2.122 179.790 177.584 0.139 0.000 1.181 212 A CA 1.227 53.343 52.037 0.132 0.000 0.620 212 A CB -0.415 18.686 19.000 0.169 0.000 0.819 212 A HN 0.339 nan 8.150 nan 0.000 0.442 213 I N -0.833 119.811 120.570 0.125 0.000 2.226 213 I HA -0.243 3.966 4.170 0.066 0.000 0.245 213 I C 2.445 178.661 176.117 0.166 0.000 1.100 213 I CA 1.279 62.654 61.300 0.126 0.000 1.374 213 I CB -0.296 37.752 38.000 0.079 0.000 1.057 213 I HN 0.409 nan 8.210 nan 0.000 0.413 214 L N 0.495 121.810 121.223 0.153 0.000 1.994 214 L HA -0.162 4.218 4.340 0.066 0.000 0.208 214 L C 2.404 179.448 176.870 0.289 0.000 1.071 214 L CA 1.836 56.805 54.840 0.214 0.000 0.745 214 L CB -0.437 41.718 42.059 0.160 0.000 0.892 214 L HN -0.024 nan 8.230 nan 0.000 0.431 215 V N -0.255 119.772 119.914 0.188 0.000 2.407 215 V HA -0.288 3.872 4.120 0.066 0.000 0.248 215 V C 2.257 178.426 176.094 0.125 0.000 1.055 215 V CA 1.914 64.294 62.300 0.134 0.000 1.049 215 V CB -0.841 31.025 31.823 0.073 0.000 0.662 215 V HN 0.565 nan 8.190 nan 0.000 0.455 216 D N -1.157 119.331 120.400 0.148 0.000 2.117 216 D HA -0.255 4.425 4.640 0.066 0.000 0.198 216 D C 1.875 178.287 176.300 0.186 0.000 0.982 216 D CA 1.433 55.515 54.000 0.137 0.000 0.828 216 D CB -0.199 40.686 40.800 0.142 0.000 0.967 216 D HN 0.546 nan 8.370 nan 0.000 0.464 217 W N 0.883 122.220 121.300 0.061 0.000 2.358 217 W HA -0.121 4.586 4.660 0.079 0.000 0.303 217 W C 1.686 178.255 176.519 0.083 0.000 1.208 217 W CA 1.264 58.652 57.345 0.071 0.000 1.274 217 W CB -0.401 29.103 29.460 0.075 0.000 1.138 217 W HN 0.023 nan 8.180 nan 0.000 0.515 218 L N -0.181 121.052 121.223 0.017 0.000 2.083 218 L HA -0.259 4.121 4.340 0.066 0.000 0.209 218 L C 2.323 179.112 176.870 -0.135 0.000 1.083 218 L CA 1.283 56.020 54.840 -0.171 0.000 0.752 218 L CB -1.257 40.812 42.059 0.017 0.000 0.899 218 L HN -0.127 nan 8.230 nan 0.000 0.433 219 V N -0.158 119.728 119.914 -0.046 0.000 2.332 219 V HA -0.295 3.864 4.120 0.066 0.000 0.248 219 V C 2.394 178.464 176.094 -0.041 0.000 1.055 219 V CA 1.861 64.150 62.300 -0.020 0.000 1.038 219 V CB -0.493 31.343 31.823 0.021 0.000 0.651 219 V HN 0.475 nan 8.190 nan 0.000 0.450 220 E N -0.153 120.004 120.200 -0.072 0.000 2.051 220 E HA -0.185 4.205 4.350 0.066 0.000 0.192 220 E C 2.284 178.794 176.600 -0.149 0.000 0.991 220 E CA 1.600 57.947 56.400 -0.088 0.000 0.799 220 E CB -0.276 29.386 29.700 -0.064 0.000 0.748 220 E HN 0.462 nan 8.360 nan 0.000 0.449 221 V N 1.038 120.771 119.914 -0.301 0.000 2.282 221 V HA -0.259 3.901 4.120 0.066 0.000 0.249 221 V C 2.409 178.490 176.094 -0.021 0.000 1.057 221 V CA 2.098 64.260 62.300 -0.230 0.000 1.032 221 V CB -1.151 30.382 31.823 -0.483 0.000 0.645 221 V HN 0.438 nan 8.190 nan 0.000 0.447 222 G N -0.732 108.047 108.800 -0.035 0.000 2.442 222 G HA2 -0.241 3.759 3.960 0.066 0.000 0.219 222 G HA3 -0.241 3.759 3.960 0.066 0.000 0.219 222 G C 1.515 176.439 174.900 0.039 0.000 1.141 222 G CA 0.782 45.903 45.100 0.036 0.000 0.763 222 G HN 0.494 nan 8.290 nan 0.000 0.554 223 E N 0.258 120.459 120.200 0.002 0.000 2.072 223 E HA -0.097 4.292 4.350 0.066 0.000 0.191 223 E C 2.397 178.962 176.600 -0.058 0.000 0.985 223 E CA 1.147 57.542 56.400 -0.008 0.000 0.801 223 E CB -0.147 29.547 29.700 -0.010 0.000 0.750 223 E HN 0.484 nan 8.360 nan 0.000 0.452 224 E N 0.002 120.133 120.200 -0.115 0.000 2.110 224 E HA -0.158 4.232 4.350 0.066 0.000 0.193 224 E C 1.108 177.437 176.600 -0.451 0.000 0.988 224 E CA 1.153 57.379 56.400 -0.290 0.000 0.804 224 E CB -0.176 29.303 29.700 -0.368 0.000 0.745 224 E HN 0.292 nan 8.360 nan 0.000 0.458 225 Y N 0.252 120.503 120.300 -0.082 0.000 2.458 225 Y HA 0.323 4.869 4.550 -0.007 0.000 0.256 225 Y C -0.026 175.855 175.900 -0.032 0.000 1.159 225 Y CA -0.008 58.045 58.100 -0.078 0.000 1.261 225 Y CB 0.342 38.722 38.460 -0.133 0.000 1.119 225 Y HN -0.155 nan 8.280 nan 0.000 0.524 226 K N 0.764 121.201 120.400 0.062 0.000 3.150 226 K HA -0.206 4.154 4.320 0.066 0.000 0.267 226 K C -0.671 175.986 176.600 0.095 0.000 1.028 226 K CA 0.251 56.572 56.287 0.057 0.000 0.753 226 K CB -2.057 30.459 32.500 0.026 0.000 1.288 226 K HN 0.363 nan 8.250 nan 0.000 0.473 227 L N 1.113 122.404 121.223 0.114 0.000 2.439 227 L HA 0.138 4.518 4.340 0.066 0.000 0.261 227 L C 1.328 178.268 176.870 0.116 0.000 1.153 227 L CA -0.751 54.162 54.840 0.121 0.000 0.808 227 L CB 0.416 42.552 42.059 0.128 0.000 1.126 227 L HN 0.114 nan 8.230 nan 0.000 0.460 228 Q N 1.271 121.141 119.800 0.116 0.000 2.395 228 Q HA 0.010 4.389 4.340 0.066 0.000 0.271 228 Q C 0.619 176.703 176.000 0.141 0.000 1.026 228 Q CA -0.009 55.868 55.803 0.123 0.000 0.900 228 Q CB 0.360 29.162 28.738 0.107 0.000 1.266 228 Q HN 0.470 nan 8.270 nan 0.000 0.430 229 N N 1.671 120.473 118.700 0.170 0.000 2.223 229 N HA -0.190 4.589 4.740 0.066 0.000 0.185 229 N C 1.418 177.079 175.510 0.251 0.000 1.016 229 N CA 0.978 54.159 53.050 0.218 0.000 0.863 229 N CB 0.067 38.706 38.487 0.253 0.000 0.983 229 N HN 0.554 nan 8.380 nan 0.000 0.429 230 E N 0.797 121.085 120.200 0.146 0.000 2.097 230 E HA -0.124 4.265 4.350 0.066 0.000 0.196 230 E C 1.537 178.206 176.600 0.115 0.000 1.000 230 E CA 1.610 58.069 56.400 0.098 0.000 0.804 230 E CB -0.496 29.242 29.700 0.064 0.000 0.740 230 E HN 0.255 nan 8.360 nan 0.000 0.454 231 T N 1.657 116.278 114.554 0.111 0.000 2.720 231 T HA -0.150 4.239 4.350 0.066 0.000 0.268 231 T C 1.720 176.438 174.700 0.031 0.000 1.037 231 T CA 1.242 63.391 62.100 0.082 0.000 1.144 231 T CB -0.366 68.567 68.868 0.109 0.000 0.864 231 T HN 0.191 nan 8.240 nan 0.000 0.444 232 L N 0.348 121.609 121.223 0.063 0.000 2.017 232 L HA -0.167 4.213 4.340 0.066 0.000 0.208 232 L C 2.335 179.170 176.870 -0.060 0.000 1.073 232 L CA 2.116 56.960 54.840 0.005 0.000 0.745 232 L CB -0.654 41.418 42.059 0.020 0.000 0.894 232 L HN 0.351 nan 8.230 nan 0.000 0.432 233 H N -0.168 118.872 119.070 -0.051 0.000 2.352 233 H HA -0.163 4.431 4.556 0.063 0.000 0.299 233 H C 2.305 177.533 175.328 -0.166 0.000 1.097 233 H CA 2.026 58.031 56.048 -0.072 0.000 1.311 233 H CB -0.138 29.601 29.762 -0.037 0.000 1.377 233 H HN 0.280 nan 8.280 nan 0.000 0.504 234 L N -0.466 120.674 121.223 -0.139 0.000 2.027 234 L HA -0.167 4.213 4.340 0.066 0.000 0.206 234 L C 2.747 179.065 176.870 -0.921 0.000 1.074 234 L CA 0.907 55.437 54.840 -0.517 0.000 0.745 234 L CB -0.555 41.205 42.059 -0.498 0.000 0.898 234 L HN 0.344 nan 8.230 nan 0.000 0.433 235 A N -0.169 122.319 122.820 -0.553 0.000 1.892 235 A HA -0.193 4.167 4.320 0.066 0.000 0.218 235 A C 2.328 179.792 177.584 -0.200 0.000 1.188 235 A CA 2.121 53.944 52.037 -0.358 0.000 0.631 235 A CB -0.983 17.944 19.000 -0.121 0.000 0.822 235 A HN 0.204 nan 8.150 nan 0.000 0.447 236 V N 1.346 121.173 119.914 -0.146 0.000 2.332 236 V HA -0.299 3.861 4.120 0.066 0.000 0.248 236 V C 2.530 178.609 176.094 -0.024 0.000 1.055 236 V CA 2.188 64.454 62.300 -0.056 0.000 1.038 236 V CB -1.050 30.730 31.823 -0.071 0.000 0.651 236 V HN 0.795 nan 8.190 nan 0.000 0.450 237 N N -0.314 118.338 118.700 -0.081 0.000 2.120 237 N HA -0.221 4.559 4.740 0.066 0.000 0.188 237 N C 1.984 177.568 175.510 0.122 0.000 1.024 237 N CA 1.808 54.859 53.050 0.002 0.000 0.852 237 N CB -0.162 38.308 38.487 -0.028 0.000 1.003 237 N HN 0.495 nan 8.380 nan 0.000 0.424 238 Y N 1.435 121.723 120.300 -0.020 0.000 2.181 238 Y HA -0.038 4.549 4.550 0.063 0.000 0.288 238 Y C 2.482 178.382 175.900 -0.000 0.000 1.146 238 Y CA 0.293 58.374 58.100 -0.031 0.000 1.164 238 Y CB -0.853 37.563 38.460 -0.072 0.000 0.982 238 Y HN 0.057 nan 8.280 nan 0.000 0.515 239 I N -0.047 120.613 120.570 0.150 0.000 2.179 239 I HA -0.284 3.926 4.170 0.066 0.000 0.242 239 I C 1.997 178.166 176.117 0.086 0.000 1.088 239 I CA 1.621 62.981 61.300 0.100 0.000 1.357 239 I CB -0.371 37.676 38.000 0.079 0.000 1.051 239 I HN 0.076 nan 8.210 nan 0.000 0.409 240 D N 0.670 121.114 120.400 0.075 0.000 2.144 240 D HA -0.145 4.535 4.640 0.066 0.000 0.199 240 D C 2.367 178.580 176.300 -0.144 0.000 0.984 240 D CA 1.188 55.198 54.000 0.016 0.000 0.834 240 D CB -0.189 40.706 40.800 0.158 0.000 0.955 240 D HN 0.270 nan 8.370 nan 0.000 0.465 241 R N -0.547 119.943 120.500 -0.016 0.000 2.075 241 R HA -0.055 4.324 4.340 0.066 0.000 0.232 241 R C 2.261 178.521 176.300 -0.067 0.000 1.126 241 R CA 0.617 56.696 56.100 -0.035 0.000 0.963 241 R CB -0.430 29.891 30.300 0.034 0.000 0.858 241 R HN 0.156 nan 8.270 nan 0.000 0.435 242 F N 1.273 121.141 119.950 -0.137 0.000 2.126 242 F HA -0.148 4.421 4.527 0.070 0.000 0.299 242 F C 1.693 177.372 175.800 -0.202 0.000 1.096 242 F CA 1.449 59.366 58.000 -0.140 0.000 1.255 242 F CB 0.006 38.947 39.000 -0.097 0.000 0.997 242 F HN -0.080 nan 8.300 nan 0.000 0.479 243 L N -0.783 120.359 121.223 -0.136 0.000 2.478 243 L HA -0.098 4.282 4.340 0.066 0.000 0.223 243 L C 2.167 178.630 176.870 -0.679 0.000 1.140 243 L CA 0.535 55.157 54.840 -0.364 0.000 0.842 243 L CB -0.629 41.209 42.059 -0.368 0.000 0.953 243 L HN 0.052 nan 8.230 nan 0.000 0.452 244 S N -0.515 114.799 115.700 -0.643 0.000 2.453 244 S HA -0.084 4.425 4.470 0.066 0.000 0.231 244 S C 1.889 176.365 174.600 -0.206 0.000 1.005 244 S CA 1.336 59.309 58.200 -0.379 0.000 0.949 244 S CB 0.058 63.125 63.200 -0.221 0.000 0.774 244 S HN 0.627 nan 8.310 nan 0.000 0.510 245 S N -0.876 114.667 115.700 -0.263 0.000 2.649 245 S HA 0.394 4.904 4.470 0.066 0.000 0.246 245 S C 0.216 174.651 174.600 -0.274 0.000 1.057 245 S CA -0.433 57.631 58.200 -0.227 0.000 1.051 245 S CB 0.265 63.337 63.200 -0.215 0.000 1.018 245 S HN 0.124 nan 8.310 nan 0.000 0.569 246 M N 2.527 121.898 119.600 -0.381 0.000 2.181 246 M HA 0.507 5.026 4.480 0.066 0.000 0.323 246 M C -0.768 175.437 176.300 -0.158 0.000 1.004 246 M CA -0.312 54.764 55.300 -0.374 0.000 0.941 246 M CB 1.219 33.312 32.600 -0.844 0.000 1.579 246 M HN -0.037 nan 8.290 nan 0.000 0.427 247 S N 2.381 118.037 115.700 -0.074 0.000 2.531 247 S HA 0.504 5.014 4.470 0.066 0.000 0.279 247 S C 0.007 174.632 174.600 0.040 0.000 1.305 247 S CA -0.507 57.694 58.200 0.001 0.000 1.058 247 S CB 0.467 63.669 63.200 0.002 0.000 0.899 247 S HN 0.481 nan 8.310 nan 0.000 0.493 248 V N 5.081 125.041 119.914 0.076 0.000 2.588 248 V HA 0.372 4.532 4.120 0.066 0.000 0.304 248 V C -0.017 176.120 176.094 0.073 0.000 1.042 248 V CA -0.832 61.525 62.300 0.096 0.000 0.877 248 V CB 1.633 33.541 31.823 0.142 0.000 0.996 248 V HN 0.737 nan 8.190 nan 0.000 0.425 249 L N 4.530 125.790 121.223 0.060 0.000 2.452 249 L HA 0.330 4.710 4.340 0.066 0.000 0.267 249 L C 2.029 178.932 176.870 0.054 0.000 1.188 249 L CA -0.256 54.614 54.840 0.050 0.000 0.821 249 L CB 0.626 42.711 42.059 0.044 0.000 1.102 249 L HN 0.834 nan 8.230 nan 0.000 0.470 250 R N 1.670 122.196 120.500 0.045 0.000 2.127 250 R HA -0.115 4.264 4.340 0.066 0.000 0.238 250 R C 1.534 177.860 176.300 0.043 0.000 1.134 250 R CA 1.459 57.583 56.100 0.040 0.000 0.975 250 R CB -0.731 29.585 30.300 0.026 0.000 0.865 250 R HN 0.821 nan 8.270 nan 0.000 0.447 251 G N 0.699 109.527 108.800 0.048 0.000 2.679 251 G HA2 -0.099 3.901 3.960 0.066 0.000 0.212 251 G HA3 -0.099 3.901 3.960 0.066 0.000 0.212 251 G C 1.169 176.163 174.900 0.157 0.000 1.137 251 G CA 0.072 45.212 45.100 0.066 0.000 0.787 251 G HN 0.153 nan 8.290 nan 0.000 0.534 252 K N -0.412 120.059 120.400 0.119 0.000 2.374 252 K HA 0.250 4.610 4.320 0.066 0.000 0.202 252 K C 1.802 178.409 176.600 0.012 0.000 1.040 252 K CA -0.400 55.939 56.287 0.087 0.000 1.085 252 K CB 0.382 32.909 32.500 0.045 0.000 0.873 252 K HN 0.274 nan 8.250 nan 0.000 0.539 253 L N 2.032 123.282 121.223 0.045 0.000 2.083 253 L HA -0.117 4.263 4.340 0.066 0.000 0.209 253 L C 2.270 179.137 176.870 -0.004 0.000 1.083 253 L CA 1.942 56.798 54.840 0.027 0.000 0.752 253 L CB -0.304 41.785 42.059 0.050 0.000 0.899 253 L HN 0.205 nan 8.230 nan 0.000 0.433 254 Q N -1.322 118.485 119.800 0.011 0.000 2.297 254 Q HA -0.174 4.206 4.340 0.066 0.000 0.204 254 Q C 2.094 178.058 176.000 -0.060 0.000 0.962 254 Q CA 1.087 56.874 55.803 -0.025 0.000 0.879 254 Q CB -0.033 28.640 28.738 -0.109 0.000 0.947 254 Q HN 0.514 nan 8.270 nan 0.000 0.462 255 L N -0.283 120.729 121.223 -0.353 0.000 2.109 255 L HA -0.097 4.282 4.340 0.066 0.000 0.207 255 L C 2.005 178.666 176.870 -0.350 0.000 1.086 255 L CA 1.217 55.644 54.840 -0.688 0.000 0.760 255 L CB -0.428 40.943 42.059 -1.146 0.000 0.910 255 L HN 0.026 nan 8.230 nan 0.000 0.437 256 V N 0.029 119.774 119.914 -0.282 0.000 2.295 256 V HA -0.207 3.953 4.120 0.066 0.000 0.246 256 V C 2.609 178.590 176.094 -0.189 0.000 1.049 256 V CA 1.835 63.937 62.300 -0.330 0.000 1.024 256 V CB -1.624 30.013 31.823 -0.310 0.000 0.648 256 V HN 0.602 nan 8.190 nan 0.000 0.447 257 G N -0.424 108.353 108.800 -0.039 0.000 2.418 257 G HA2 -0.241 3.759 3.960 0.066 0.000 0.217 257 G HA3 -0.241 3.759 3.960 0.066 0.000 0.217 257 G C 1.685 176.689 174.900 0.174 0.000 1.158 257 G CA 1.598 46.764 45.100 0.111 0.000 0.771 257 G HN 0.491 nan 8.290 nan 0.000 0.545 258 T N 1.643 116.313 114.554 0.193 0.000 2.737 258 T HA 0.075 4.465 4.350 0.066 0.000 0.265 258 T C 2.830 177.499 174.700 -0.053 0.000 1.038 258 T CA 1.412 63.647 62.100 0.224 0.000 1.144 258 T CB -0.379 68.668 68.868 0.298 0.000 0.866 258 T HN 0.360 nan 8.240 nan 0.000 0.434 259 A N 1.600 124.342 122.820 -0.131 0.000 1.902 259 A HA 0.153 4.512 4.320 0.066 0.000 0.217 259 A C 2.661 180.132 177.584 -0.188 0.000 1.181 259 A CA 1.820 53.731 52.037 -0.209 0.000 0.623 259 A CB -1.139 17.720 19.000 -0.234 0.000 0.818 259 A HN 0.505 nan 8.150 nan 0.000 0.443 260 A N -1.222 121.528 122.820 -0.116 0.000 1.902 260 A HA -0.139 4.221 4.320 0.066 0.000 0.217 260 A C 2.161 179.760 177.584 0.025 0.000 1.181 260 A CA 2.238 54.285 52.037 0.017 0.000 0.623 260 A CB -0.443 18.583 19.000 0.044 0.000 0.818 260 A HN 0.505 nan 8.150 nan 0.000 0.443 261 M N -1.048 118.524 119.600 -0.046 0.000 2.254 261 M HA 0.022 4.542 4.480 0.066 0.000 0.265 261 M C 1.814 177.952 176.300 -0.270 0.000 1.066 261 M CA 1.129 56.406 55.300 -0.038 0.000 1.123 261 M CB -0.516 32.161 32.600 0.129 0.000 1.388 261 M HN 0.381 nan 8.290 nan 0.000 0.425 262 L N -0.283 120.508 121.223 -0.719 0.000 2.017 262 L HA -0.150 4.229 4.340 0.066 0.000 0.208 262 L C 2.019 178.713 176.870 -0.292 0.000 1.073 262 L CA 1.936 56.228 54.840 -0.914 0.000 0.745 262 L CB -0.830 40.699 42.059 -0.885 0.000 0.894 262 L HN 0.367 nan 8.230 nan 0.000 0.432 263 L N -0.703 120.431 121.223 -0.149 0.000 2.046 263 L HA -0.189 4.190 4.340 0.066 0.000 0.208 263 L C 2.675 179.657 176.870 0.188 0.000 1.077 263 L CA 1.239 56.079 54.840 -0.000 0.000 0.747 263 L CB -0.875 41.148 42.059 -0.060 0.000 0.896 263 L HN 0.402 nan 8.230 nan 0.000 0.432 264 A N -0.645 122.323 122.820 0.247 0.000 1.908 264 A HA -0.212 4.148 4.320 0.066 0.000 0.218 264 A C 2.491 180.196 177.584 0.202 0.000 1.181 264 A CA 2.197 54.368 52.037 0.225 0.000 0.627 264 A CB -0.628 18.369 19.000 -0.005 0.000 0.818 264 A HN 0.407 nan 8.150 nan 0.000 0.445 265 S N -0.154 115.629 115.700 0.139 0.000 2.356 265 S HA -0.159 4.351 4.470 0.066 0.000 0.223 265 S C 1.947 176.634 174.600 0.144 0.000 1.032 265 S CA 1.633 59.929 58.200 0.160 0.000 1.005 265 S CB -0.282 63.056 63.200 0.230 0.000 0.867 265 S HN 0.631 nan 8.310 nan 0.000 0.449 266 K N 0.255 120.725 120.400 0.117 0.000 2.063 266 K HA -0.109 4.250 4.320 0.066 0.000 0.208 266 K C 1.872 178.549 176.600 0.128 0.000 1.048 266 K CA 1.474 57.822 56.287 0.102 0.000 0.928 266 K CB -0.314 32.231 32.500 0.075 0.000 0.713 266 K HN 0.322 nan 8.250 nan 0.000 0.442 267 F N 1.615 121.599 119.950 0.057 0.000 2.113 267 F HA -0.196 4.369 4.527 0.063 0.000 0.297 267 F C 2.289 178.119 175.800 0.049 0.000 1.103 267 F CA 1.662 59.701 58.000 0.065 0.000 1.248 267 F CB 0.172 39.243 39.000 0.118 0.000 0.999 267 F HN -0.056 nan 8.300 nan 0.000 0.475 268 E N -0.115 120.215 120.200 0.217 0.000 2.340 268 E HA 0.044 4.434 4.350 0.066 0.000 0.198 268 E C 0.208 176.832 176.600 0.040 0.000 0.961 268 E CA 0.131 56.611 56.400 0.134 0.000 0.905 268 E CB -0.018 29.831 29.700 0.247 0.000 0.884 268 E HN 0.199 nan 8.360 nan 0.000 0.491 269 E N 0.354 120.586 120.200 0.054 0.000 2.313 269 E HA 0.122 4.511 4.350 0.066 0.000 0.272 269 E C 1.182 177.752 176.600 -0.050 0.000 1.038 269 E CA -0.155 56.265 56.400 0.032 0.000 0.863 269 E CB 1.234 30.988 29.700 0.090 0.000 1.060 269 E HN 0.186 nan 8.360 nan 0.000 0.402 270 I N 0.900 121.401 120.570 -0.115 0.000 2.202 270 I HA -0.228 3.982 4.170 0.066 0.000 0.242 270 I C 0.304 176.150 176.117 -0.450 0.000 1.091 270 I CA 1.219 62.318 61.300 -0.334 0.000 1.368 270 I CB 0.050 37.781 38.000 -0.449 0.000 1.058 270 I HN 0.359 nan 8.210 nan 0.000 0.410 271 Y N 1.860 122.179 120.300 0.033 0.000 2.863 271 Y HA 0.357 4.941 4.550 0.057 0.000 0.348 271 Y C -2.211 173.722 175.900 0.055 0.000 1.028 271 Y CA -3.526 54.597 58.100 0.038 0.000 1.213 271 Y CB -0.302 38.177 38.460 0.032 0.000 1.120 271 Y HN -0.016 nan 8.280 nan 0.000 0.598 272 P HA 0.171 nan 4.420 nan 0.000 0.271 272 P C -2.549 174.849 177.300 0.164 0.000 1.218 272 P CA -1.251 61.954 63.100 0.176 0.000 0.780 272 P CB 0.660 32.455 31.700 0.159 0.000 0.901 273 P HA 0.156 nan 4.420 nan 0.000 0.272 273 P C -0.089 177.277 177.300 0.111 0.000 1.230 273 P CA -0.031 63.042 63.100 -0.045 0.000 0.788 273 P CB 0.438 31.773 31.700 -0.609 0.000 0.949 274 E N -0.063 120.166 120.200 0.049 0.000 2.392 274 E HA 0.025 4.415 4.350 0.066 0.000 0.259 274 E C 1.171 177.894 176.600 0.204 0.000 1.108 274 E CA -0.579 55.886 56.400 0.109 0.000 0.916 274 E CB 0.364 30.101 29.700 0.060 0.000 0.989 274 E HN 0.083 nan 8.360 nan 0.000 0.432 275 V N 1.955 121.988 119.914 0.198 0.000 2.324 275 V HA -0.339 3.820 4.120 0.066 0.000 0.250 275 V C 2.110 178.333 176.094 0.214 0.000 1.060 275 V CA 2.386 64.820 62.300 0.222 0.000 1.042 275 V CB -0.930 30.964 31.823 0.117 0.000 0.650 275 V HN 0.859 nan 8.190 nan 0.000 0.450 276 A N -0.354 122.550 122.820 0.140 0.000 1.948 276 A HA -0.297 4.062 4.320 0.066 0.000 0.220 276 A C 2.203 179.869 177.584 0.136 0.000 1.177 276 A CA 2.160 54.273 52.037 0.127 0.000 0.636 276 A CB -0.528 18.522 19.000 0.083 0.000 0.815 276 A HN 0.645 nan 8.150 nan 0.000 0.449 277 E N -1.387 118.846 120.200 0.055 0.000 2.110 277 E HA -0.158 4.231 4.350 0.066 0.000 0.193 277 E C 1.608 178.164 176.600 -0.072 0.000 0.988 277 E CA 1.232 57.600 56.400 -0.053 0.000 0.804 277 E CB -0.254 29.276 29.700 -0.283 0.000 0.745 277 E HN 0.725 nan 8.360 nan 0.000 0.458 278 F N 0.013 119.962 119.950 -0.000 0.000 2.259 278 F HA -0.156 4.417 4.527 0.075 0.000 0.298 278 F C 2.193 178.094 175.800 0.168 0.000 1.088 278 F CA 0.556 58.587 58.000 0.052 0.000 1.358 278 F CB -0.270 38.738 39.000 0.013 0.000 1.040 278 F HN -0.110 nan 8.300 nan 0.000 0.505 279 V N -0.857 119.253 119.914 0.328 0.000 2.307 279 V HA -0.337 3.823 4.120 0.066 0.000 0.245 279 V C 2.070 178.326 176.094 0.270 0.000 1.045 279 V CA 1.922 64.388 62.300 0.277 0.000 1.024 279 V CB -0.977 30.975 31.823 0.215 0.000 0.651 279 V HN 0.389 nan 8.190 nan 0.000 0.449 280 Y N 1.877 122.267 120.300 0.149 0.000 2.165 280 Y HA -0.250 4.345 4.550 0.076 0.000 0.286 280 Y C 2.152 178.158 175.900 0.177 0.000 1.155 280 Y CA 2.150 60.331 58.100 0.135 0.000 1.164 280 Y CB -0.228 38.300 38.460 0.112 0.000 0.978 280 Y HN 0.416 nan 8.280 nan 0.000 0.513 281 I N -1.330 119.434 120.570 0.324 0.000 3.291 281 I HA -0.023 4.187 4.170 0.066 0.000 0.279 281 I C 1.805 178.187 176.117 0.441 0.000 1.294 281 I CA 1.446 62.952 61.300 0.342 0.000 1.428 281 I CB -1.324 36.901 38.000 0.374 0.000 1.070 281 I HN 0.247 nan 8.210 nan 0.000 0.478 282 T N -2.986 111.762 114.554 0.323 0.000 3.188 282 T HA 0.098 4.487 4.350 0.066 0.000 0.250 282 T C 0.430 175.120 174.700 -0.017 0.000 1.077 282 T CA -0.129 62.083 62.100 0.187 0.000 0.967 282 T CB -0.833 68.185 68.868 0.250 0.000 1.006 282 T HN 0.372 nan 8.240 nan 0.000 0.552 283 D N 2.458 122.820 120.400 -0.063 0.000 2.701 283 D HA -0.147 4.533 4.640 0.066 0.000 0.235 283 D C -0.272 175.949 176.300 -0.131 0.000 1.155 283 D CA 1.303 55.209 54.000 -0.157 0.000 0.649 283 D CB -1.656 39.069 40.800 -0.126 0.000 1.050 283 D HN 0.605 nan 8.370 nan 0.000 0.425 284 D N -2.240 118.108 120.400 -0.086 0.000 2.701 284 D HA -0.198 4.482 4.640 0.066 0.000 0.235 284 D C 1.141 177.361 176.300 -0.134 0.000 1.155 284 D CA 1.424 55.391 54.000 -0.056 0.000 0.649 284 D CB -1.661 39.122 40.800 -0.028 0.000 1.050 284 D HN 0.389 nan 8.370 nan 0.000 0.425 285 T N -1.587 112.812 114.554 -0.257 0.000 2.821 285 T HA -0.128 4.261 4.350 0.066 0.000 0.267 285 T C 0.712 175.034 174.700 -0.630 0.000 1.046 285 T CA 1.191 62.962 62.100 -0.550 0.000 1.139 285 T CB 0.029 68.368 68.868 -0.882 0.000 0.871 285 T HN 0.318 nan 8.240 nan 0.000 0.454 286 Y N 0.759 121.061 120.300 0.003 0.000 2.562 286 Y HA 0.502 5.090 4.550 0.063 0.000 0.343 286 Y C 0.665 176.584 175.900 0.031 0.000 1.025 286 Y CA -1.892 56.217 58.100 0.014 0.000 1.082 286 Y CB 0.825 39.295 38.460 0.017 0.000 1.264 286 Y HN -0.100 nan 8.280 nan 0.000 0.478 287 T N -2.446 112.226 114.554 0.198 0.000 2.902 287 T HA 0.249 4.639 4.350 0.066 0.000 0.280 287 T C 1.055 175.830 174.700 0.125 0.000 0.992 287 T CA -0.852 61.324 62.100 0.127 0.000 1.015 287 T CB 1.467 70.388 68.868 0.088 0.000 1.044 287 T HN 0.783 nan 8.240 nan 0.000 0.520 288 K N 0.521 120.982 120.400 0.102 0.000 2.063 288 K HA -0.175 4.184 4.320 0.066 0.000 0.208 288 K C 2.257 178.894 176.600 0.062 0.000 1.048 288 K CA 1.525 57.866 56.287 0.090 0.000 0.928 288 K CB -0.217 32.332 32.500 0.082 0.000 0.713 288 K HN 0.726 nan 8.250 nan 0.000 0.442 289 K N 0.731 121.162 120.400 0.053 0.000 2.032 289 K HA -0.235 4.125 4.320 0.066 0.000 0.209 289 K C 2.126 178.738 176.600 0.021 0.000 1.048 289 K CA 1.851 58.158 56.287 0.033 0.000 0.927 289 K CB -0.023 32.495 32.500 0.030 0.000 0.712 289 K HN 0.255 nan 8.250 nan 0.000 0.441 290 Q N 0.027 119.847 119.800 0.034 0.000 2.061 290 Q HA -0.169 4.211 4.340 0.066 0.000 0.204 290 Q C 2.175 178.150 176.000 -0.042 0.000 0.984 290 Q CA 1.942 57.749 55.803 0.007 0.000 0.846 290 Q CB -0.092 28.680 28.738 0.056 0.000 0.902 290 Q HN 0.183 nan 8.270 nan 0.000 0.421 291 V N 0.803 120.708 119.914 -0.015 0.000 2.255 291 V HA -0.267 3.893 4.120 0.066 0.000 0.247 291 V C 2.200 178.264 176.094 -0.050 0.000 1.051 291 V CA 1.413 63.687 62.300 -0.043 0.000 1.018 291 V CB -0.542 31.297 31.823 0.026 0.000 0.641 291 V HN 0.299 nan 8.190 nan 0.000 0.445 292 L N -0.309 120.905 121.223 -0.014 0.000 2.042 292 L HA -0.125 4.255 4.340 0.066 0.000 0.210 292 L C 2.583 179.451 176.870 -0.003 0.000 1.076 292 L CA 1.797 56.634 54.840 -0.006 0.000 0.749 292 L CB -1.124 40.945 42.059 0.017 0.000 0.893 292 L HN 0.265 nan 8.230 nan 0.000 0.432 293 R N -1.695 118.793 120.500 -0.019 0.000 2.075 293 R HA -0.187 4.193 4.340 0.066 0.000 0.232 293 R C 2.150 178.432 176.300 -0.030 0.000 1.126 293 R CA 1.563 57.643 56.100 -0.034 0.000 0.963 293 R CB -0.395 29.875 30.300 -0.050 0.000 0.858 293 R HN 0.234 nan 8.270 nan 0.000 0.435 294 M N 1.325 120.882 119.600 -0.071 0.000 2.159 294 M HA -0.163 4.357 4.480 0.066 0.000 0.263 294 M C 1.958 178.181 176.300 -0.129 0.000 1.063 294 M CA 1.672 56.900 55.300 -0.120 0.000 1.110 294 M CB -0.225 32.252 32.600 -0.206 0.000 1.374 294 M HN 0.084 nan 8.290 nan 0.000 0.411 295 E N -1.240 118.894 120.200 -0.110 0.000 2.049 295 E HA -0.348 4.042 4.350 0.066 0.000 0.198 295 E C 2.044 178.584 176.600 -0.101 0.000 1.007 295 E CA 2.069 58.393 56.400 -0.126 0.000 0.809 295 E CB -0.457 29.182 29.700 -0.102 0.000 0.749 295 E HN 0.808 nan 8.360 nan 0.000 0.450 296 H N -0.518 118.477 119.070 -0.125 0.000 2.319 296 H HA -0.168 4.427 4.556 0.065 0.000 0.299 296 H C 2.200 177.466 175.328 -0.103 0.000 1.092 296 H CA 1.696 57.681 56.048 -0.104 0.000 1.302 296 H CB -0.093 29.644 29.762 -0.042 0.000 1.373 296 H HN 0.244 nan 8.280 nan 0.000 0.497 297 L N 0.222 121.553 121.223 0.179 0.000 2.012 297 L HA -0.152 4.228 4.340 0.066 0.000 0.210 297 L C 2.362 179.320 176.870 0.147 0.000 1.073 297 L CA 1.362 56.302 54.840 0.167 0.000 0.748 297 L CB -0.734 41.415 42.059 0.150 0.000 0.891 297 L HN 0.277 nan 8.230 nan 0.000 0.431 298 V N -0.485 119.432 119.914 0.005 0.000 2.343 298 V HA -0.315 3.845 4.120 0.066 0.000 0.247 298 V C 2.592 178.597 176.094 -0.149 0.000 1.051 298 V CA 1.944 64.226 62.300 -0.030 0.000 1.036 298 V CB -0.596 31.062 31.823 -0.276 0.000 0.654 298 V HN 0.429 nan 8.190 nan 0.000 0.451 299 L N -0.057 120.964 121.223 -0.338 0.000 2.046 299 L HA -0.231 4.149 4.340 0.066 0.000 0.208 299 L C 2.626 179.175 176.870 -0.535 0.000 1.077 299 L CA 2.130 56.559 54.840 -0.684 0.000 0.747 299 L CB -0.590 40.805 42.059 -1.108 0.000 0.896 299 L HN 0.362 nan 8.230 nan 0.000 0.432 300 K N 0.145 120.384 120.400 -0.268 0.000 2.002 300 K HA -0.160 4.200 4.320 0.066 0.000 0.209 300 K C 1.988 178.563 176.600 -0.041 0.000 1.048 300 K CA 1.636 57.877 56.287 -0.077 0.000 0.930 300 K CB -0.071 32.450 32.500 0.034 0.000 0.714 300 K HN 0.073 nan 8.250 nan 0.000 0.438 301 V N 1.842 121.743 119.914 -0.022 0.000 2.407 301 V HA -0.216 3.944 4.120 0.066 0.000 0.248 301 V C 2.182 178.239 176.094 -0.060 0.000 1.055 301 V CA 1.510 63.779 62.300 -0.051 0.000 1.049 301 V CB -0.288 31.481 31.823 -0.090 0.000 0.662 301 V HN 0.353 nan 8.190 nan 0.000 0.455 302 L N -0.209 120.970 121.223 -0.074 0.000 2.509 302 L HA 0.316 4.696 4.340 0.066 0.000 0.222 302 L C 1.478 178.305 176.870 -0.072 0.000 1.123 302 L CA 0.592 55.373 54.840 -0.099 0.000 0.856 302 L CB -0.504 41.442 42.059 -0.188 0.000 0.985 302 L HN 0.396 nan 8.230 nan 0.000 0.456 303 A N -0.073 122.722 122.820 -0.042 0.000 2.822 303 A HA -0.286 4.074 4.320 0.066 0.000 0.287 303 A C 0.649 178.372 177.584 0.231 0.000 1.479 303 A CA 0.768 52.864 52.037 0.099 0.000 0.779 303 A CB -2.525 16.516 19.000 0.069 0.000 1.022 303 A HN 0.526 nan 8.150 nan 0.000 0.532 304 F N -2.386 117.501 119.950 -0.106 0.000 3.006 304 F HA -0.215 4.351 4.527 0.065 0.000 0.289 304 F C 0.338 176.071 175.800 -0.113 0.000 0.772 304 F CA 1.252 59.184 58.000 -0.114 0.000 1.162 304 F CB -1.323 37.631 39.000 -0.075 0.000 1.382 304 F HN 0.519 nan 8.300 nan 0.000 0.406 305 D N 1.896 122.292 120.400 -0.005 0.000 2.517 305 D HA 0.292 4.972 4.640 0.066 0.000 0.220 305 D C 1.199 177.419 176.300 -0.133 0.000 1.158 305 D CA 0.043 54.026 54.000 -0.027 0.000 0.992 305 D CB 0.311 41.104 40.800 -0.012 0.000 1.058 305 D HN 0.347 nan 8.370 nan 0.000 0.516 306 L N 0.239 121.351 121.223 -0.185 0.000 2.638 306 L HA 0.198 4.577 4.340 0.066 0.000 0.232 306 L C 1.316 177.898 176.870 -0.479 0.000 1.099 306 L CA 0.057 54.663 54.840 -0.391 0.000 0.883 306 L CB 0.336 42.095 42.059 -0.499 0.000 1.136 306 L HN 0.142 nan 8.230 nan 0.000 0.492 307 A N 1.440 124.073 122.820 -0.312 0.000 3.077 307 A HA 0.540 4.899 4.320 0.066 0.000 0.255 307 A C 0.682 178.226 177.584 -0.067 0.000 1.728 307 A CA -0.119 51.800 52.037 -0.197 0.000 1.383 307 A CB -0.694 18.415 19.000 0.181 0.000 1.097 307 A HN 0.206 nan 8.150 nan 0.000 0.634 308 A N 2.079 124.851 122.820 -0.080 0.000 2.331 308 A HA 0.670 5.029 4.320 0.066 0.000 0.283 308 A C -2.579 174.990 177.584 -0.024 0.000 1.142 308 A CA -1.592 50.435 52.037 -0.017 0.000 0.812 308 A CB 0.078 19.104 19.000 0.044 0.000 1.074 308 A HN 0.428 nan 8.150 nan 0.000 0.497 309 P HA 0.291 nan 4.420 nan 0.000 0.271 309 P C -0.001 177.327 177.300 0.046 0.000 1.216 309 P CA 0.180 63.259 63.100 -0.035 0.000 0.776 309 P CB 0.959 32.655 31.700 -0.007 0.000 0.881 310 T N -1.196 113.365 114.554 0.012 0.000 2.926 310 T HA 0.457 4.847 4.350 0.066 0.000 0.289 310 T C 1.249 176.006 174.700 0.095 0.000 1.054 310 T CA -0.817 61.318 62.100 0.057 0.000 1.015 310 T CB 0.645 69.503 68.868 -0.017 0.000 1.167 310 T HN 0.099 nan 8.240 nan 0.000 0.526 311 I N 1.000 121.625 120.570 0.092 0.000 2.194 311 I HA -0.230 3.980 4.170 0.066 0.000 0.246 311 I C 2.220 178.269 176.117 -0.113 0.000 1.093 311 I CA 1.393 62.726 61.300 0.055 0.000 1.355 311 I CB -0.475 37.572 38.000 0.078 0.000 1.046 311 I HN 0.598 nan 8.210 nan 0.000 0.413 312 N N 0.487 118.987 118.700 -0.333 0.000 2.188 312 N HA -0.178 4.602 4.740 0.066 0.000 0.184 312 N C 1.804 177.153 175.510 -0.269 0.000 1.018 312 N CA 1.054 53.914 53.050 -0.318 0.000 0.858 312 N CB -0.249 38.017 38.487 -0.367 0.000 0.989 312 N HN 0.441 nan 8.380 nan 0.000 0.426 313 Q N -0.990 118.655 119.800 -0.258 0.000 2.170 313 Q HA -0.046 4.333 4.340 0.066 0.000 0.203 313 Q C 1.257 176.982 176.000 -0.458 0.000 0.976 313 Q CA 1.039 56.644 55.803 -0.329 0.000 0.858 313 Q CB -0.110 28.406 28.738 -0.370 0.000 0.907 313 Q HN 0.365 nan 8.270 nan 0.000 0.433 314 F N 0.084 119.835 119.950 -0.331 0.000 2.149 314 F HA -0.090 4.477 4.527 0.067 0.000 0.294 314 F C 2.001 177.195 175.800 -1.009 0.000 1.095 314 F CA 0.676 58.328 58.000 -0.579 0.000 1.276 314 F CB -0.370 38.329 39.000 -0.501 0.000 1.023 314 F HN -0.016 nan 8.300 nan 0.000 0.480 315 L N -0.017 120.831 121.223 -0.626 0.000 2.013 315 L HA -0.296 4.084 4.340 0.066 0.000 0.212 315 L C 2.675 178.805 176.870 -1.233 0.000 1.073 315 L CA 2.177 56.504 54.840 -0.856 0.000 0.753 315 L CB -1.225 40.444 42.059 -0.650 0.000 0.890 315 L HN 0.332 nan 8.230 nan 0.000 0.432 316 T N -3.701 110.382 114.554 -0.786 0.000 2.867 316 T HA -0.211 4.179 4.350 0.066 0.000 0.268 316 T C 1.704 176.263 174.700 -0.236 0.000 1.057 316 T CA 1.016 62.841 62.100 -0.458 0.000 1.136 316 T CB -0.244 68.533 68.868 -0.151 0.000 0.874 316 T HN 0.416 nan 8.240 nan 0.000 0.466 317 Q N -0.339 119.317 119.800 -0.241 0.000 2.123 317 Q HA -0.044 4.336 4.340 0.066 0.000 0.199 317 Q C 2.071 178.109 176.000 0.063 0.000 0.966 317 Q CA 1.180 56.954 55.803 -0.048 0.000 0.845 317 Q CB -0.259 28.486 28.738 0.013 0.000 0.907 317 Q HN 0.576 nan 8.270 nan 0.000 0.439 318 Y N -0.506 119.643 120.300 -0.251 0.000 2.293 318 Y HA -0.148 4.443 4.550 0.068 0.000 0.291 318 Y C 1.994 177.622 175.900 -0.453 0.000 1.137 318 Y CA 0.167 58.006 58.100 -0.436 0.000 1.202 318 Y CB -0.643 37.469 38.460 -0.580 0.000 0.990 318 Y HN 0.087 nan 8.280 nan 0.000 0.537 319 F N -0.261 119.569 119.950 -0.199 0.000 2.250 319 F HA -0.165 4.400 4.527 0.064 0.000 0.301 319 F C 2.108 177.910 175.800 0.003 0.000 1.077 319 F CA 0.472 58.411 58.000 -0.101 0.000 1.348 319 F CB -1.444 37.570 39.000 0.023 0.000 1.040 319 F HN 0.041 nan 8.300 nan 0.000 0.509 320 L N -0.962 120.380 121.223 0.198 0.000 2.450 320 L HA -0.185 4.195 4.340 0.066 0.000 0.224 320 L C 1.732 178.601 176.870 -0.001 0.000 1.149 320 L CA 0.899 55.789 54.840 0.083 0.000 0.816 320 L CB -0.669 41.395 42.059 0.008 0.000 0.932 320 L HN 0.271 nan 8.230 nan 0.000 0.449 321 H N -0.539 118.527 119.070 -0.006 0.000 2.524 321 H HA 0.169 4.764 4.556 0.066 0.000 0.280 321 H C 0.275 175.659 175.328 0.092 0.000 1.018 321 H CA -0.161 55.883 56.048 -0.007 0.000 1.165 321 H CB 0.373 30.078 29.762 -0.096 0.000 1.411 321 H HN 0.463 nan 8.280 nan 0.000 0.569 322 Q N 1.436 121.375 119.800 0.231 0.000 2.288 322 Q HA 0.145 4.525 4.340 0.066 0.000 0.254 322 Q C -0.016 176.047 176.000 0.105 0.000 0.932 322 Q CA -0.006 55.932 55.803 0.225 0.000 0.902 322 Q CB 1.110 29.987 28.738 0.232 0.000 1.203 322 Q HN 0.270 nan 8.270 nan 0.000 0.415 323 Q N 3.422 123.273 119.800 0.085 0.000 2.674 323 Q HA 0.327 4.707 4.340 0.066 0.000 0.249 323 Q C -2.124 173.894 176.000 0.031 0.000 1.011 323 Q CA -1.382 54.446 55.803 0.042 0.000 0.734 323 Q CB 1.265 30.022 28.738 0.032 0.000 1.201 323 Q HN 0.563 nan 8.270 nan 0.000 0.498 324 P HA 0.487 nan 4.420 nan 0.000 0.301 324 P C -0.730 176.588 177.300 0.029 0.000 1.309 324 P CA -0.667 62.445 63.100 0.020 0.000 0.782 324 P CB 0.669 32.373 31.700 0.006 0.000 1.282 325 A N 1.095 123.928 122.820 0.022 0.000 2.520 325 A HA 0.209 4.569 4.320 0.066 0.000 0.245 325 A C 0.353 177.924 177.584 -0.021 0.000 1.072 325 A CA 0.010 52.056 52.037 0.014 0.000 0.761 325 A CB -0.809 18.196 19.000 0.009 0.000 1.004 325 A HN 0.591 nan 8.150 nan 0.000 0.499 326 N N 1.925 120.598 118.700 -0.046 0.000 2.461 326 N HA 0.164 4.944 4.740 0.066 0.000 0.284 326 N C 0.465 175.876 175.510 -0.164 0.000 1.049 326 N CA -0.528 52.471 53.050 -0.086 0.000 0.889 326 N CB 1.486 39.939 38.487 -0.057 0.000 1.365 326 N HN 0.508 nan 8.380 nan 0.000 0.499 327 C N 2.737 121.897 119.300 -0.232 0.000 2.425 327 C HA -0.010 4.490 4.460 0.066 0.000 0.277 327 C C 2.421 177.151 174.990 -0.433 0.000 1.280 327 C CA 0.581 59.354 59.018 -0.408 0.000 1.744 327 C CB -0.337 26.988 27.740 -0.691 0.000 1.989 327 C HN 0.710 nan 8.230 nan 0.000 0.491 328 K N 0.463 120.680 120.400 -0.306 0.000 2.057 328 K HA -0.100 4.260 4.320 0.066 0.000 0.206 328 K C 1.953 178.510 176.600 -0.071 0.000 1.050 328 K CA 1.139 57.338 56.287 -0.146 0.000 0.935 328 K CB -0.270 32.178 32.500 -0.086 0.000 0.715 328 K HN 0.341 nan 8.250 nan 0.000 0.439 329 V N 1.989 121.848 119.914 -0.093 0.000 2.255 329 V HA -0.273 3.887 4.120 0.066 0.000 0.247 329 V C 2.061 178.117 176.094 -0.063 0.000 1.051 329 V CA 1.847 64.112 62.300 -0.058 0.000 1.018 329 V CB -0.443 31.349 31.823 -0.051 0.000 0.641 329 V HN 0.363 nan 8.190 nan 0.000 0.445 330 E N 0.072 120.109 120.200 -0.272 0.000 2.031 330 E HA -0.192 4.198 4.350 0.066 0.000 0.193 330 E C 2.436 179.016 176.600 -0.033 0.000 0.994 330 E CA 1.694 57.731 56.400 -0.604 0.000 0.800 330 E CB -0.286 28.923 29.700 -0.817 0.000 0.752 330 E HN 0.500 nan 8.360 nan 0.000 0.447 331 S N 0.967 116.728 115.700 0.101 0.000 2.382 331 S HA -0.129 4.381 4.470 0.066 0.000 0.228 331 S C 1.894 176.676 174.600 0.303 0.000 1.027 331 S CA 0.616 59.026 58.200 0.350 0.000 0.991 331 S CB -0.160 63.332 63.200 0.486 0.000 0.823 331 S HN 0.119 nan 8.310 nan 0.000 0.469 332 L N 1.905 123.235 121.223 0.178 0.000 2.056 332 L HA 0.091 4.471 4.340 0.066 0.000 0.207 332 L C 2.324 179.271 176.870 0.128 0.000 1.078 332 L CA 1.754 56.678 54.840 0.140 0.000 0.749 332 L CB -1.115 40.994 42.059 0.082 0.000 0.901 332 L HN 0.233 nan 8.230 nan 0.000 0.433 333 A N -0.711 122.227 122.820 0.197 0.000 1.908 333 A HA -0.220 4.139 4.320 0.066 0.000 0.218 333 A C 2.224 179.941 177.584 0.221 0.000 1.181 333 A CA 2.097 54.302 52.037 0.281 0.000 0.627 333 A CB -0.505 18.866 19.000 0.618 0.000 0.818 333 A HN 0.479 nan 8.150 nan 0.000 0.445 334 M N -1.799 117.969 119.600 0.280 0.000 2.117 334 M HA -0.081 4.439 4.480 0.066 0.000 0.262 334 M C 2.195 178.451 176.300 -0.074 0.000 1.065 334 M CA 1.375 56.797 55.300 0.204 0.000 1.114 334 M CB -1.192 31.635 32.600 0.378 0.000 1.361 334 M HN 0.559 nan 8.290 nan 0.000 0.408 335 F N 1.789 121.407 119.950 -0.553 0.000 2.091 335 F HA -0.226 4.340 4.527 0.064 0.000 0.299 335 F C 2.018 177.509 175.800 -0.515 0.000 1.103 335 F CA 1.657 59.044 58.000 -1.021 0.000 1.228 335 F CB -0.629 37.821 39.000 -0.917 0.000 0.984 335 F HN 0.006 nan 8.300 nan 0.000 0.477 336 L N -0.202 120.689 121.223 -0.553 0.000 2.056 336 L HA -0.082 4.298 4.340 0.066 0.000 0.207 336 L C 2.846 179.468 176.870 -0.414 0.000 1.078 336 L CA 1.277 55.764 54.840 -0.589 0.000 0.749 336 L CB -1.632 40.194 42.059 -0.389 0.000 0.901 336 L HN 0.328 nan 8.230 nan 0.000 0.433 337 G N -0.678 107.992 108.800 -0.216 0.000 2.432 337 G HA2 -0.272 3.728 3.960 0.066 0.000 0.219 337 G HA3 -0.272 3.728 3.960 0.066 0.000 0.219 337 G C 1.504 176.338 174.900 -0.109 0.000 1.135 337 G CA 0.664 45.701 45.100 -0.105 0.000 0.767 337 G HN 0.399 nan 8.290 nan 0.000 0.550 338 E N -0.308 119.796 120.200 -0.161 0.000 2.112 338 E HA 0.076 4.466 4.350 0.066 0.000 0.190 338 E C 2.521 178.940 176.600 -0.302 0.000 0.979 338 E CA 0.004 56.288 56.400 -0.193 0.000 0.814 338 E CB -0.110 29.529 29.700 -0.102 0.000 0.762 338 E HN 0.401 nan 8.360 nan 0.000 0.460 339 L N 0.822 121.774 121.223 -0.453 0.000 2.079 339 L HA -0.193 4.186 4.340 0.066 0.000 0.210 339 L C 2.679 179.326 176.870 -0.373 0.000 1.081 339 L CA 1.437 56.007 54.840 -0.449 0.000 0.752 339 L CB -0.535 41.166 42.059 -0.596 0.000 0.896 339 L HN 0.246 nan 8.230 nan 0.000 0.433 340 S N -0.070 115.339 115.700 -0.484 0.000 2.447 340 S HA -0.120 4.390 4.470 0.066 0.000 0.233 340 S C 1.882 176.346 174.600 -0.227 0.000 1.006 340 S CA 0.665 58.462 58.200 -0.670 0.000 0.957 340 S CB -0.478 62.169 63.200 -0.922 0.000 0.773 340 S HN 0.416 nan 8.310 nan 0.000 0.507 341 L N 0.638 121.749 121.223 -0.187 0.000 2.201 341 L HA -0.004 4.376 4.340 0.066 0.000 0.212 341 L C 2.356 179.208 176.870 -0.029 0.000 1.105 341 L CA 0.698 55.474 54.840 -0.106 0.000 0.775 341 L CB -0.569 41.367 42.059 -0.205 0.000 0.913 341 L HN 0.338 nan 8.230 nan 0.000 0.440 342 I N -0.634 119.910 120.570 -0.043 0.000 2.439 342 I HA -0.112 4.098 4.170 0.066 0.000 0.251 342 I C 0.303 176.483 176.117 0.104 0.000 1.139 342 I CA 1.154 62.460 61.300 0.010 0.000 1.438 342 I CB -0.518 37.428 38.000 -0.090 0.000 1.085 342 I HN 0.194 nan 8.210 nan 0.000 0.427 343 D N 1.283 121.782 120.400 0.165 0.000 2.472 343 D HA 0.368 5.047 4.640 0.066 0.000 0.234 343 D C 1.117 177.535 176.300 0.197 0.000 1.088 343 D CA -0.007 54.124 54.000 0.220 0.000 0.882 343 D CB 1.991 42.975 40.800 0.306 0.000 1.037 343 D HN -0.016 nan 8.370 nan 0.000 0.520 344 A N 2.427 125.304 122.820 0.095 0.000 1.883 344 A HA -0.169 4.190 4.320 0.066 0.000 0.217 344 A C 1.078 178.642 177.584 -0.033 0.000 1.186 344 A CA 1.182 53.238 52.037 0.031 0.000 0.624 344 A CB -0.071 18.897 19.000 -0.054 0.000 0.822 344 A HN 0.414 nan 8.150 nan 0.000 0.444 345 D N -0.830 119.533 120.400 -0.061 0.000 2.347 345 D HA 0.341 5.020 4.640 0.066 0.000 0.235 345 D C -1.804 174.415 176.300 -0.135 0.000 1.149 345 D CA -2.088 51.845 54.000 -0.113 0.000 0.850 345 D CB 1.329 42.070 40.800 -0.100 0.000 1.061 345 D HN 0.124 nan 8.370 nan 0.000 0.487 346 P HA 0.031 nan 4.420 nan 0.000 0.264 346 P C 0.591 177.694 177.300 -0.329 0.000 1.259 346 P CA 0.128 63.012 63.100 -0.359 0.000 0.841 346 P CB 0.141 31.600 31.700 -0.402 0.000 1.232 347 Y N -0.392 119.949 120.300 0.069 0.000 2.571 347 Y HA -0.013 4.577 4.550 0.067 0.000 0.294 347 Y C 2.073 178.010 175.900 0.061 0.000 1.141 347 Y CA 0.291 58.481 58.100 0.150 0.000 1.308 347 Y CB -1.045 37.495 38.460 0.134 0.000 1.002 347 Y HN -0.146 nan 8.280 nan 0.000 0.551 348 L N 0.915 122.182 121.223 0.074 0.000 2.265 348 L HA -0.194 4.186 4.340 0.066 0.000 0.215 348 L C 2.231 179.070 176.870 -0.052 0.000 1.117 348 L CA 1.609 56.469 54.840 0.032 0.000 0.782 348 L CB -0.663 41.394 42.059 -0.003 0.000 0.914 348 L HN 0.317 nan 8.230 nan 0.000 0.441 349 K N -2.526 117.742 120.400 -0.220 0.000 2.426 349 K HA -0.047 4.313 4.320 0.066 0.000 0.193 349 K C -0.397 175.971 176.600 -0.387 0.000 1.028 349 K CA 0.135 56.209 56.287 -0.356 0.000 1.047 349 K CB -0.014 32.183 32.500 -0.506 0.000 0.821 349 K HN 0.056 nan 8.250 nan 0.000 0.513 350 Y N 1.585 121.893 120.300 0.013 0.000 2.387 350 Y HA 0.358 4.947 4.550 0.065 0.000 0.336 350 Y C 0.277 176.181 175.900 0.006 0.000 1.067 350 Y CA -1.389 56.711 58.100 0.001 0.000 1.114 350 Y CB 1.136 39.617 38.460 0.035 0.000 1.208 350 Y HN -0.173 nan 8.280 nan 0.000 0.458 351 L N 4.892 126.195 121.223 0.133 0.000 2.436 351 L HA 0.169 4.549 4.340 0.066 0.000 0.265 351 L C -1.389 175.499 176.870 0.030 0.000 1.168 351 L CA -1.568 53.306 54.840 0.056 0.000 0.815 351 L CB 0.622 42.683 42.059 0.004 0.000 1.109 351 L HN 0.459 nan 8.230 nan 0.000 0.462 352 P HA -0.214 nan 4.420 nan 0.000 0.216 352 P C 1.604 178.842 177.300 -0.102 0.000 1.153 352 P CA 1.611 64.747 63.100 0.060 0.000 0.858 352 P CB 0.111 31.941 31.700 0.216 0.000 0.789 353 S N -1.529 113.873 115.700 -0.496 0.000 2.399 353 S HA -0.107 4.402 4.470 0.066 0.000 0.231 353 S C 1.940 176.496 174.600 -0.074 0.000 1.022 353 S CA 1.410 59.150 58.200 -0.766 0.000 0.983 353 S CB -1.597 60.878 63.200 -1.209 0.000 0.803 353 S HN -0.022 nan 8.310 nan 0.000 0.480 354 V N 1.833 121.658 119.914 -0.148 0.000 2.407 354 V HA 0.042 4.202 4.120 0.066 0.000 0.245 354 V C 2.404 178.379 176.094 -0.200 0.000 1.041 354 V CA 1.344 63.466 62.300 -0.297 0.000 1.040 354 V CB -0.649 30.944 31.823 -0.382 0.000 0.671 354 V HN 0.479 nan 8.190 nan 0.000 0.455 355 I N 0.774 121.283 120.570 -0.101 0.000 2.315 355 I HA -0.200 4.009 4.170 0.066 0.000 0.248 355 I C 2.667 178.783 176.117 -0.003 0.000 1.117 355 I CA 1.391 62.645 61.300 -0.078 0.000 1.404 355 I CB -0.584 37.398 38.000 -0.029 0.000 1.071 355 I HN 0.276 nan 8.210 nan 0.000 0.419 356 A N 0.935 123.800 122.820 0.074 0.000 1.902 356 A HA -0.151 4.209 4.320 0.066 0.000 0.217 356 A C 2.575 180.419 177.584 0.434 0.000 1.181 356 A CA 1.852 54.007 52.037 0.197 0.000 0.623 356 A CB -0.812 18.245 19.000 0.095 0.000 0.818 356 A HN 0.418 nan 8.150 nan 0.000 0.443 357 A N -0.171 122.896 122.820 0.412 0.000 1.902 357 A HA 0.154 4.514 4.320 0.066 0.000 0.217 357 A C 2.508 180.051 177.584 -0.068 0.000 1.181 357 A CA 2.167 54.262 52.037 0.096 0.000 0.623 357 A CB -1.000 17.767 19.000 -0.388 0.000 0.818 357 A HN 1.031 nan 8.150 nan 0.000 0.443 358 A N -0.182 122.569 122.820 -0.115 0.000 1.873 358 A HA 0.203 4.562 4.320 0.066 0.000 0.215 358 A C 2.532 180.155 177.584 0.066 0.000 1.186 358 A CA 2.039 54.020 52.037 -0.094 0.000 0.616 358 A CB -1.095 17.801 19.000 -0.173 0.000 0.823 358 A HN 1.059 nan 8.150 nan 0.000 0.442 359 A N -1.049 121.823 122.820 0.086 0.000 1.883 359 A HA -0.097 4.263 4.320 0.066 0.000 0.217 359 A C 2.066 179.800 177.584 0.251 0.000 1.186 359 A CA 1.777 53.881 52.037 0.111 0.000 0.624 359 A CB -0.780 18.269 19.000 0.081 0.000 0.822 359 A HN 0.687 nan 8.150 nan 0.000 0.444 360 F N 0.310 120.427 119.950 0.280 0.000 2.102 360 F HA -0.190 4.376 4.527 0.066 0.000 0.298 360 F C 2.227 178.239 175.800 0.353 0.000 1.105 360 F CA 2.279 60.521 58.000 0.403 0.000 1.239 360 F CB -0.755 38.600 39.000 0.592 0.000 0.991 360 F HN 0.536 nan 8.300 nan 0.000 0.474 361 H N -0.400 118.776 119.070 0.176 0.000 2.321 361 H HA -0.161 4.434 4.556 0.066 0.000 0.300 361 H C 2.073 177.412 175.328 0.017 0.000 1.087 361 H CA 2.249 58.334 56.048 0.062 0.000 1.319 361 H CB -0.598 29.227 29.762 0.106 0.000 1.379 361 H HN 0.300 nan 8.280 nan 0.000 0.501 362 L N 0.439 121.629 121.223 -0.055 0.000 2.083 362 L HA -0.011 4.369 4.340 0.066 0.000 0.209 362 L C 2.448 179.309 176.870 -0.015 0.000 1.083 362 L CA 1.890 56.711 54.840 -0.031 0.000 0.752 362 L CB -1.304 40.805 42.059 0.084 0.000 0.899 362 L HN 0.466 nan 8.230 nan 0.000 0.433 363 A N -0.919 121.878 122.820 -0.038 0.000 1.873 363 A HA -0.177 4.183 4.320 0.066 0.000 0.215 363 A C 2.211 179.736 177.584 -0.099 0.000 1.186 363 A CA 1.708 53.726 52.037 -0.031 0.000 0.616 363 A CB -0.993 18.028 19.000 0.035 0.000 0.823 363 A HN 0.416 nan 8.150 nan 0.000 0.442 364 L N -1.608 119.469 121.223 -0.244 0.000 2.042 364 L HA -0.179 4.201 4.340 0.066 0.000 0.210 364 L C 2.300 179.086 176.870 -0.140 0.000 1.076 364 L CA 2.332 57.012 54.840 -0.267 0.000 0.749 364 L CB -0.956 40.820 42.059 -0.470 0.000 0.893 364 L HN 0.534 nan 8.230 nan 0.000 0.432 365 Y N -0.104 120.012 120.300 -0.306 0.000 2.200 365 Y HA -0.215 4.375 4.550 0.066 0.000 0.290 365 Y C 2.477 178.313 175.900 -0.108 0.000 1.137 365 Y CA 2.172 60.129 58.100 -0.238 0.000 1.163 365 Y CB -0.723 37.508 38.460 -0.381 0.000 0.988 365 Y HN 0.214 nan 8.280 nan 0.000 0.518 366 T N -0.477 114.023 114.554 -0.090 0.000 2.684 366 T HA -0.179 4.211 4.350 0.066 0.000 0.267 366 T C 2.006 176.642 174.700 -0.106 0.000 1.036 366 T CA 1.952 64.012 62.100 -0.067 0.000 1.148 366 T CB -0.719 68.235 68.868 0.143 0.000 0.863 366 T HN 0.195 nan 8.240 nan 0.000 0.436 367 V N 1.495 121.360 119.914 -0.081 0.000 2.379 367 V HA -0.036 4.124 4.120 0.066 0.000 0.243 367 V C 2.725 178.763 176.094 -0.093 0.000 1.035 367 V CA 1.892 64.151 62.300 -0.069 0.000 1.035 367 V CB -0.710 31.082 31.823 -0.051 0.000 0.673 367 V HN 0.698 nan 8.190 nan 0.000 0.457 368 T N -3.487 111.003 114.554 -0.106 0.000 3.010 368 T HA 0.358 4.748 4.350 0.066 0.000 0.257 368 T C 1.534 176.174 174.700 -0.100 0.000 1.020 368 T CA 0.875 62.924 62.100 -0.085 0.000 0.938 368 T CB 0.855 69.691 68.868 -0.055 0.000 1.049 368 T HN 0.933 nan 8.240 nan 0.000 0.522 369 G N 1.350 110.039 108.800 -0.186 0.000 2.168 369 G HA2 -0.270 3.730 3.960 0.066 0.000 0.263 369 G HA3 -0.270 3.730 3.960 0.066 0.000 0.263 369 G C -0.100 174.834 174.900 0.057 0.000 0.977 369 G CA 0.454 45.429 45.100 -0.208 0.000 0.659 369 G HN 0.693 nan 8.290 nan 0.000 0.533 370 Q N -0.188 119.647 119.800 0.059 0.000 2.199 370 Q HA 0.706 5.086 4.340 0.066 0.000 0.232 370 Q C 0.029 176.122 176.000 0.154 0.000 0.969 370 Q CA -0.204 55.661 55.803 0.103 0.000 0.925 370 Q CB 1.337 30.100 28.738 0.041 0.000 1.198 370 Q HN 0.243 nan 8.270 nan 0.000 0.494 371 S N -0.351 115.457 115.700 0.181 0.000 2.638 371 S HA 0.266 4.775 4.470 0.066 0.000 0.302 371 S C -1.302 173.518 174.600 0.367 0.000 1.096 371 S CA -0.799 57.600 58.200 0.332 0.000 0.953 371 S CB 0.751 64.150 63.200 0.332 0.000 1.107 371 S HN 0.610 nan 8.310 nan 0.000 0.503 372 W N 5.390 126.915 121.300 0.374 0.000 2.571 372 W HA -0.044 4.655 4.660 0.065 0.000 0.351 372 W C -2.552 174.038 176.519 0.117 0.000 1.106 372 W CA -0.367 57.092 57.345 0.190 0.000 1.158 372 W CB 0.024 29.506 29.460 0.036 0.000 1.161 372 W HN 0.337 nan 8.180 nan 0.000 0.578 373 P HA 0.011 nan 4.420 nan 0.000 0.281 373 P C 0.332 177.436 177.300 -0.327 0.000 1.249 373 P CA 0.103 63.088 63.100 -0.192 0.000 0.810 373 P CB 1.214 32.859 31.700 -0.091 0.000 1.008 374 E N 2.285 122.404 120.200 -0.135 0.000 2.147 374 E HA -0.251 4.139 4.350 0.066 0.000 0.199 374 E C 1.652 178.178 176.600 -0.123 0.000 1.005 374 E CA 2.540 58.883 56.400 -0.095 0.000 0.810 374 E CB -0.850 28.833 29.700 -0.027 0.000 0.736 374 E HN 0.422 nan 8.360 nan 0.000 0.460 375 S N -0.302 115.340 115.700 -0.097 0.000 2.419 375 S HA -0.109 4.400 4.470 0.066 0.000 0.233 375 S C 2.028 176.513 174.600 -0.192 0.000 1.016 375 S CA 1.148 59.338 58.200 -0.016 0.000 0.974 375 S CB -0.413 62.893 63.200 0.176 0.000 0.786 375 S HN 0.373 nan 8.310 nan 0.000 0.492 376 L N 0.789 121.691 121.223 -0.536 0.000 2.270 376 L HA 0.096 4.475 4.340 0.066 0.000 0.210 376 L C 2.475 179.059 176.870 -0.478 0.000 1.104 376 L CA 0.281 54.590 54.840 -0.885 0.000 0.804 376 L CB -0.311 40.761 42.059 -1.645 0.000 0.937 376 L HN 0.222 nan 8.230 nan 0.000 0.450 377 V N -0.528 119.210 119.914 -0.294 0.000 2.343 377 V HA -0.286 3.874 4.120 0.066 0.000 0.247 377 V C 2.542 178.623 176.094 -0.021 0.000 1.051 377 V CA 1.501 63.817 62.300 0.026 0.000 1.036 377 V CB -0.528 31.338 31.823 0.071 0.000 0.654 377 V HN 0.469 nan 8.190 nan 0.000 0.451 378 Q N 0.189 119.951 119.800 -0.063 0.000 2.061 378 Q HA -0.253 4.126 4.340 0.066 0.000 0.204 378 Q C 2.332 178.303 176.000 -0.048 0.000 0.984 378 Q CA 1.979 57.761 55.803 -0.035 0.000 0.846 378 Q CB -0.426 28.303 28.738 -0.015 0.000 0.902 378 Q HN 0.657 nan 8.270 nan 0.000 0.421 379 K N 0.151 120.486 120.400 -0.107 0.000 2.025 379 K HA -0.110 4.250 4.320 0.066 0.000 0.207 379 K C 2.004 178.524 176.600 -0.133 0.000 1.049 379 K CA 1.799 57.998 56.287 -0.147 0.000 0.933 379 K CB 0.085 32.428 32.500 -0.260 0.000 0.714 379 K HN 0.342 nan 8.250 nan 0.000 0.438 380 T N -4.276 110.195 114.554 -0.138 0.000 3.023 380 T HA 0.206 4.596 4.350 0.066 0.000 0.249 380 T C 1.440 175.954 174.700 -0.310 0.000 1.050 380 T CA 0.736 62.714 62.100 -0.203 0.000 1.088 380 T CB 0.385 69.094 68.868 -0.265 0.000 0.946 380 T HN 0.393 nan 8.240 nan 0.000 0.480 381 G N 0.851 109.592 108.800 -0.097 0.000 2.184 381 G HA2 -0.243 3.757 3.960 0.066 0.000 0.264 381 G HA3 -0.243 3.757 3.960 0.066 0.000 0.264 381 G C -0.199 174.780 174.900 0.131 0.000 0.975 381 G CA 0.312 45.409 45.100 -0.005 0.000 0.642 381 G HN 0.606 nan 8.290 nan 0.000 0.536 382 Y N 1.919 122.305 120.300 0.143 0.000 2.319 382 Y HA 0.574 5.164 4.550 0.065 0.000 0.328 382 Y C 1.208 177.202 175.900 0.157 0.000 1.133 382 Y CA -0.707 57.430 58.100 0.061 0.000 1.265 382 Y CB 1.002 39.413 38.460 -0.081 0.000 1.218 382 Y HN 0.350 nan 8.280 nan 0.000 0.508 383 T N -0.960 113.690 114.554 0.160 0.000 2.926 383 T HA 0.342 4.732 4.350 0.066 0.000 0.289 383 T C 0.724 175.328 174.700 -0.161 0.000 1.054 383 T CA -0.884 61.276 62.100 0.100 0.000 1.015 383 T CB 1.239 70.159 68.868 0.086 0.000 1.167 383 T HN 0.294 nan 8.240 nan 0.000 0.526 384 L N 0.760 121.892 121.223 -0.152 0.000 2.189 384 L HA -0.035 4.345 4.340 0.066 0.000 0.214 384 L C 2.606 179.350 176.870 -0.210 0.000 1.097 384 L CA 1.812 56.487 54.840 -0.275 0.000 0.764 384 L CB -1.238 40.686 42.059 -0.224 0.000 0.900 384 L HN 0.980 nan 8.230 nan 0.000 0.436 385 E N -1.066 119.060 120.200 -0.124 0.000 2.046 385 E HA -0.208 4.182 4.350 0.066 0.000 0.190 385 E C 2.001 178.535 176.600 -0.110 0.000 0.982 385 E CA 1.708 58.051 56.400 -0.094 0.000 0.800 385 E CB 0.048 29.720 29.700 -0.048 0.000 0.756 385 E HN 0.588 nan 8.360 nan 0.000 0.449 386 T N -1.017 113.467 114.554 -0.117 0.000 2.985 386 T HA -0.014 4.375 4.350 0.066 0.000 0.266 386 T C 1.965 176.521 174.700 -0.240 0.000 1.076 386 T CA 0.594 62.612 62.100 -0.137 0.000 1.135 386 T CB -0.219 68.599 68.868 -0.083 0.000 0.890 386 T HN 0.143 nan 8.240 nan 0.000 0.480 387 L N 0.174 121.203 121.223 -0.323 0.000 2.418 387 L HA 0.215 4.595 4.340 0.066 0.000 0.218 387 L C 2.849 179.533 176.870 -0.311 0.000 1.125 387 L CA 0.484 55.078 54.840 -0.409 0.000 0.835 387 L CB -0.442 41.278 42.059 -0.566 0.000 0.953 387 L HN 0.258 nan 8.230 nan 0.000 0.454 388 K N 0.978 121.238 120.400 -0.233 0.000 2.034 388 K HA -0.219 4.141 4.320 0.066 0.000 0.214 388 K C -0.443 176.082 176.600 -0.126 0.000 1.051 388 K CA 1.983 58.169 56.287 -0.168 0.000 0.931 388 K CB -0.823 31.603 32.500 -0.124 0.000 0.715 388 K HN 0.147 nan 8.250 nan 0.000 0.446 389 P HA -0.212 nan 4.420 nan 0.000 0.214 389 P C 1.619 178.867 177.300 -0.087 0.000 1.163 389 P CA 1.296 64.382 63.100 -0.024 0.000 0.889 389 P CB -0.140 31.600 31.700 0.068 0.000 0.790 390 C N -1.302 117.779 119.300 -0.366 0.000 2.429 390 C HA -0.089 4.411 4.460 0.066 0.000 0.277 390 C C 2.524 177.345 174.990 -0.282 0.000 1.262 390 C CA 0.510 59.076 59.018 -0.754 0.000 1.733 390 C CB -2.002 25.068 27.740 -1.118 0.000 2.010 390 C HN 0.085 nan 8.230 nan 0.000 0.483 391 L N 0.805 121.901 121.223 -0.211 0.000 2.042 391 L HA -0.058 4.321 4.340 0.066 0.000 0.210 391 L C 2.344 179.225 176.870 0.018 0.000 1.076 391 L CA 1.872 56.658 54.840 -0.089 0.000 0.749 391 L CB -0.916 41.063 42.059 -0.134 0.000 0.893 391 L HN 0.371 nan 8.230 nan 0.000 0.432 392 L N -1.142 120.084 121.223 0.005 0.000 2.093 392 L HA -0.204 4.175 4.340 0.066 0.000 0.208 392 L C 2.207 179.142 176.870 0.108 0.000 1.085 392 L CA 1.092 55.978 54.840 0.076 0.000 0.755 392 L CB -0.671 41.412 42.059 0.039 0.000 0.904 392 L HN 0.256 nan 8.230 nan 0.000 0.435 393 D N -0.061 120.382 120.400 0.072 0.000 2.097 393 D HA -0.166 4.514 4.640 0.066 0.000 0.197 393 D C 2.100 178.538 176.300 0.229 0.000 0.984 393 D CA 1.068 55.125 54.000 0.094 0.000 0.826 393 D CB -0.088 40.724 40.800 0.020 0.000 0.973 393 D HN 0.087 nan 8.370 nan 0.000 0.460 394 L N 0.451 121.826 121.223 0.254 0.000 2.093 394 L HA -0.152 4.228 4.340 0.066 0.000 0.208 394 L C 2.194 179.208 176.870 0.240 0.000 1.085 394 L CA 1.633 56.610 54.840 0.228 0.000 0.755 394 L CB -0.685 41.419 42.059 0.075 0.000 0.904 394 L HN 0.095 nan 8.230 nan 0.000 0.435 395 H N -1.045 118.107 119.070 0.137 0.000 2.352 395 H HA -0.144 4.452 4.556 0.066 0.000 0.299 395 H C 2.080 177.500 175.328 0.153 0.000 1.097 395 H CA 1.872 58.019 56.048 0.165 0.000 1.311 395 H CB 0.178 30.008 29.762 0.113 0.000 1.377 395 H HN 0.336 nan 8.280 nan 0.000 0.504 396 Q N -0.561 119.263 119.800 0.040 0.000 2.123 396 Q HA -0.061 4.319 4.340 0.066 0.000 0.199 396 Q C 2.337 178.367 176.000 0.050 0.000 0.966 396 Q CA 1.542 57.325 55.803 -0.033 0.000 0.845 396 Q CB -0.475 28.267 28.738 0.007 0.000 0.907 396 Q HN 0.501 nan 8.270 nan 0.000 0.439 397 T N 1.058 115.698 114.554 0.144 0.000 2.674 397 T HA -0.168 4.222 4.350 0.066 0.000 0.265 397 T C 1.568 176.364 174.700 0.160 0.000 1.039 397 T CA 1.277 63.478 62.100 0.168 0.000 1.150 397 T CB -0.448 68.550 68.868 0.218 0.000 0.864 397 T HN 0.236 nan 8.240 nan 0.000 0.427 398 Y N 1.843 122.141 120.300 -0.003 0.000 2.114 398 Y HA -0.084 4.506 4.550 0.067 0.000 0.282 398 Y C 2.061 177.977 175.900 0.026 0.000 1.165 398 Y CA 0.800 58.905 58.100 0.009 0.000 1.148 398 Y CB -0.903 37.593 38.460 0.060 0.000 0.972 398 Y HN 0.176 nan 8.280 nan 0.000 0.504 399 L N -0.487 120.716 121.223 -0.033 0.000 2.131 399 L HA -0.192 4.188 4.340 0.066 0.000 0.210 399 L C 2.250 179.096 176.870 -0.039 0.000 1.092 399 L CA 1.424 56.176 54.840 -0.147 0.000 0.759 399 L CB -0.314 41.607 42.059 -0.229 0.000 0.903 399 L HN 0.086 nan 8.230 nan 0.000 0.435 400 R N -0.933 119.584 120.500 0.029 0.000 2.334 400 R HA 0.173 4.553 4.340 0.066 0.000 0.216 400 R C 2.221 178.595 176.300 0.123 0.000 0.905 400 R CA 0.481 56.618 56.100 0.063 0.000 1.064 400 R CB 0.049 30.390 30.300 0.068 0.000 1.046 400 R HN 0.219 nan 8.270 nan 0.000 0.508 401 A N 2.773 125.681 122.820 0.148 0.000 1.903 401 A HA -0.129 4.231 4.320 0.066 0.000 0.219 401 A C -0.509 177.183 177.584 0.180 0.000 1.191 401 A CA 1.348 53.492 52.037 0.178 0.000 0.638 401 A CB -1.308 17.833 19.000 0.236 0.000 0.823 401 A HN 0.133 nan 8.150 nan 0.000 0.451 402 P HA -0.083 nan 4.420 nan 0.000 0.228 402 P C 0.849 178.213 177.300 0.107 0.000 1.151 402 P CA 1.252 64.425 63.100 0.121 0.000 0.770 402 P CB 0.034 31.785 31.700 0.085 0.000 0.786 403 Q N -3.171 116.695 119.800 0.111 0.000 2.317 403 Q HA 0.057 4.436 4.340 0.066 0.000 0.220 403 Q C 0.712 176.773 176.000 0.102 0.000 0.873 403 Q CA -0.048 55.806 55.803 0.084 0.000 0.936 403 Q CB -0.319 28.448 28.738 0.049 0.000 1.105 403 Q HN 0.339 nan 8.270 nan 0.000 0.520 404 H N -0.001 119.099 119.070 0.051 0.000 2.972 404 H HA 0.042 4.638 4.556 0.067 0.000 0.343 404 H C 0.883 176.241 175.328 0.051 0.000 1.054 404 H CA 0.853 56.931 56.048 0.050 0.000 1.412 404 H CB 1.154 30.951 29.762 0.058 0.000 1.385 404 H HN 0.285 nan 8.280 nan 0.000 0.600 405 A N 4.794 127.641 122.820 0.045 0.000 1.972 405 A HA -0.158 4.202 4.320 0.066 0.000 0.219 405 A C 1.009 178.727 177.584 0.223 0.000 1.169 405 A CA 0.995 53.093 52.037 0.102 0.000 0.635 405 A CB -0.003 19.003 19.000 0.009 0.000 0.810 405 A HN 0.695 nan 8.150 nan 0.000 0.446 406 Q N -0.248 119.824 119.800 0.453 0.000 2.274 406 Q HA 0.436 4.816 4.340 0.066 0.000 0.256 406 Q C 0.114 176.208 176.000 0.156 0.000 0.927 406 Q CA 0.051 56.011 55.803 0.262 0.000 0.939 406 Q CB 1.357 30.222 28.738 0.212 0.000 1.201 406 Q HN 0.347 nan 8.270 nan 0.000 0.426 407 Q N 0.564 120.437 119.800 0.123 0.000 2.127 407 Q HA 0.201 4.581 4.340 0.066 0.000 0.222 407 Q C 0.535 176.601 176.000 0.110 0.000 0.794 407 Q CA 0.071 55.943 55.803 0.114 0.000 1.010 407 Q CB 1.001 29.808 28.738 0.115 0.000 1.170 407 Q HN 0.550 nan 8.270 nan 0.000 0.479 408 S N 0.837 116.597 115.700 0.099 0.000 2.402 408 S HA -0.031 4.479 4.470 0.066 0.000 0.229 408 S C 1.925 176.600 174.600 0.125 0.000 1.021 408 S CA 0.837 59.096 58.200 0.098 0.000 0.974 408 S CB 0.015 63.266 63.200 0.085 0.000 0.800 408 S HN 0.330 nan 8.310 nan 0.000 0.484 409 I N 1.154 121.811 120.570 0.145 0.000 2.202 409 I HA -0.155 4.054 4.170 0.066 0.000 0.242 409 I C 2.678 179.038 176.117 0.405 0.000 1.091 409 I CA 1.069 62.526 61.300 0.262 0.000 1.368 409 I CB -0.295 37.796 38.000 0.151 0.000 1.058 409 I HN 0.147 nan 8.210 nan 0.000 0.410 410 R N 0.668 121.378 120.500 0.351 0.000 2.083 410 R HA -0.171 4.209 4.340 0.066 0.000 0.237 410 R C 2.264 178.658 176.300 0.156 0.000 1.137 410 R CA 1.402 57.676 56.100 0.290 0.000 0.951 410 R CB -0.329 30.116 30.300 0.242 0.000 0.851 410 R HN 0.399 nan 8.270 nan 0.000 0.434 411 E N 0.741 121.023 120.200 0.136 0.000 2.077 411 E HA -0.221 4.169 4.350 0.066 0.000 0.193 411 E C 1.878 178.527 176.600 0.082 0.000 0.989 411 E CA 1.009 57.464 56.400 0.091 0.000 0.800 411 E CB -0.172 29.575 29.700 0.078 0.000 0.746 411 E HN 0.314 nan 8.360 nan 0.000 0.452 412 K N 0.287 120.748 120.400 0.101 0.000 2.032 412 K HA -0.171 4.189 4.320 0.066 0.000 0.209 412 K C 1.635 178.225 176.600 -0.015 0.000 1.048 412 K CA 1.261 57.573 56.287 0.042 0.000 0.927 412 K CB -0.182 32.328 32.500 0.016 0.000 0.712 412 K HN 0.090 nan 8.250 nan 0.000 0.441 413 Y N 0.911 121.194 120.300 -0.027 0.000 2.502 413 Y HA 0.077 4.668 4.550 0.069 0.000 0.295 413 Y C 1.512 177.365 175.900 -0.077 0.000 1.193 413 Y CA 0.458 58.503 58.100 -0.091 0.000 1.295 413 Y CB 0.356 38.624 38.460 -0.320 0.000 1.059 413 Y HN 0.044 nan 8.280 nan 0.000 0.514 414 K N -0.073 120.359 120.400 0.053 0.000 2.296 414 K HA -0.079 4.281 4.320 0.066 0.000 0.200 414 K C 0.734 177.350 176.600 0.027 0.000 1.048 414 K CA 0.125 56.428 56.287 0.026 0.000 0.966 414 K CB 0.012 32.525 32.500 0.022 0.000 0.754 414 K HN 0.171 nan 8.250 nan 0.000 0.466 415 N N 1.040 119.765 118.700 0.041 0.000 2.454 415 N HA -0.067 4.713 4.740 0.066 0.000 0.254 415 N C 0.882 176.348 175.510 -0.074 0.000 1.228 415 N CA 0.181 53.224 53.050 -0.012 0.000 0.900 415 N CB 1.150 39.631 38.487 -0.010 0.000 1.089 415 N HN 0.084 nan 8.380 nan 0.000 0.449 416 S N 3.302 118.928 115.700 -0.123 0.000 2.400 416 S HA -0.226 4.284 4.470 0.066 0.000 0.232 416 S C 1.716 176.098 174.600 -0.364 0.000 1.025 416 S CA 1.183 59.275 58.200 -0.179 0.000 0.993 416 S CB -0.148 62.968 63.200 -0.139 0.000 0.808 416 S HN 0.757 nan 8.310 nan 0.000 0.478 417 K N 0.739 120.879 120.400 -0.433 0.000 2.113 417 K HA -0.173 4.187 4.320 0.066 0.000 0.208 417 K C 0.504 176.578 176.600 -0.877 0.000 1.047 417 K CA 1.602 57.473 56.287 -0.693 0.000 0.928 417 K CB -0.257 31.731 32.500 -0.853 0.000 0.716 417 K HN 0.600 nan 8.250 nan 0.000 0.446 418 Y N -0.436 119.692 120.300 -0.287 0.000 2.681 418 Y HA 0.219 4.806 4.550 0.062 0.000 0.267 418 Y C -0.615 175.303 175.900 0.030 0.000 1.166 418 Y CA -0.366 57.661 58.100 -0.121 0.000 1.209 418 Y CB -0.207 38.129 38.460 -0.208 0.000 1.161 418 Y HN 0.202 nan 8.280 nan 0.000 0.534 419 H N -1.478 117.625 119.070 0.055 0.000 2.861 419 H HA -0.164 4.433 4.556 0.068 0.000 0.289 419 H C 1.724 177.077 175.328 0.041 0.000 1.176 419 H CA 0.665 56.735 56.048 0.036 0.000 1.146 419 H CB -1.510 28.276 29.762 0.040 0.000 1.330 419 H HN 0.581 nan 8.280 nan 0.000 0.379 420 G N -0.372 108.487 108.800 0.099 0.000 2.258 420 G HA2 -0.360 3.640 3.960 0.066 0.000 0.274 420 G HA3 -0.360 3.640 3.960 0.066 0.000 0.274 420 G C 1.295 176.217 174.900 0.036 0.000 1.021 420 G CA 1.193 46.328 45.100 0.057 0.000 0.798 420 G HN 1.159 nan 8.290 nan 0.000 0.507 421 V N -1.510 118.439 119.914 0.059 0.000 2.594 421 V HA -0.086 4.074 4.120 0.066 0.000 0.253 421 V C 2.709 178.686 176.094 -0.195 0.000 1.069 421 V CA 2.523 64.817 62.300 -0.010 0.000 1.082 421 V CB -0.703 31.153 31.823 0.056 0.000 0.680 421 V HN 1.195 nan 8.190 nan 0.000 0.469 422 S N 0.375 115.828 115.700 -0.411 0.000 2.547 422 S HA 0.071 4.580 4.470 0.066 0.000 0.235 422 S C 1.657 176.178 174.600 -0.133 0.000 0.980 422 S CA 1.415 59.263 58.200 -0.587 0.000 0.941 422 S CB -0.701 62.093 63.200 -0.677 0.000 0.763 422 S HN 0.646 nan 8.310 nan 0.000 0.532 423 L N 0.244 121.432 121.223 -0.059 0.000 2.416 423 L HA 0.340 4.720 4.340 0.066 0.000 0.216 423 L C 0.731 177.618 176.870 0.028 0.000 1.098 423 L CA -0.078 54.763 54.840 0.002 0.000 0.840 423 L CB -0.378 41.684 42.059 0.005 0.000 0.981 423 L HN 0.236 nan 8.230 nan 0.000 0.462 424 L N 0.847 122.097 121.223 0.045 0.000 2.506 424 L HA -0.069 4.311 4.340 0.066 0.000 0.281 424 L C -0.010 176.915 176.870 0.092 0.000 1.228 424 L CA 0.222 55.108 54.840 0.075 0.000 0.850 424 L CB -0.041 42.083 42.059 0.108 0.000 1.110 424 L HN 0.196 nan 8.230 nan 0.000 0.496 425 N N 2.962 121.686 118.700 0.041 0.000 2.472 425 N HA 0.280 5.059 4.740 0.066 0.000 0.277 425 N C -2.394 173.064 175.510 -0.088 0.000 1.081 425 N CA -1.119 51.915 53.050 -0.027 0.000 0.973 425 N CB 0.577 39.047 38.487 -0.030 0.000 1.105 425 N HN 0.404 nan 8.380 nan 0.000 0.470 426 P HA 0.126 nan 4.420 nan 0.000 0.271 426 P C -2.565 174.657 177.300 -0.130 0.000 1.218 426 P CA -0.969 61.800 63.100 -0.552 0.000 0.780 426 P CB -0.067 30.994 31.700 -1.064 0.000 0.901 427 P HA 0.158 nan 4.420 nan 0.000 0.271 427 P C 0.538 177.960 177.300 0.203 0.000 1.218 427 P CA -0.002 63.164 63.100 0.111 0.000 0.780 427 P CB 1.090 32.889 31.700 0.165 0.000 0.901 428 E N 0.290 120.571 120.200 0.135 0.000 2.106 428 E HA -0.053 4.336 4.350 0.066 0.000 0.192 428 E C 0.750 177.498 176.600 0.247 0.000 0.984 428 E CA 1.155 57.637 56.400 0.138 0.000 0.806 428 E CB -0.077 29.667 29.700 0.074 0.000 0.750 428 E HN 0.661 nan 8.360 nan 0.000 0.458 429 T N -3.128 111.550 114.554 0.206 0.000 2.901 429 T HA 0.464 4.853 4.350 0.066 0.000 0.293 429 T C 0.502 175.225 174.700 0.039 0.000 1.084 429 T CA -0.836 61.353 62.100 0.149 0.000 1.008 429 T CB 1.348 70.276 68.868 0.100 0.000 1.170 429 T HN -0.049 nan 8.240 nan 0.000 0.509 430 L N 0.064 121.211 121.223 -0.127 0.000 2.556 430 L HA 0.365 4.745 4.340 0.066 0.000 0.226 430 L C 0.578 177.296 176.870 -0.252 0.000 1.089 430 L CA -0.242 54.436 54.840 -0.269 0.000 0.864 430 L CB -0.559 41.292 42.059 -0.346 0.000 1.067 430 L HN 0.860 nan 8.230 nan 0.000 0.477 431 N N 0.819 119.463 118.700 -0.093 0.000 2.667 431 N HA -0.151 4.629 4.740 0.066 0.000 0.263 431 N C -0.122 175.329 175.510 -0.098 0.000 1.038 431 N CA -0.017 53.000 53.050 -0.055 0.000 0.749 431 N CB -0.746 37.750 38.487 0.015 0.000 0.892 431 N HN 0.159 nan 8.380 nan 0.000 0.546 432 V N 0.000 119.854 119.914 -0.100 0.000 2.409 432 V HA 0.000 4.160 4.120 0.066 0.000 0.244 432 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 432 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556